JAZL/ChemGist-CHON huggingface dataset:
Compound: 1028307-48-3
SMILES: O=c1n(c(=O)c2ccccc2[nH]1)CCNCc3c(OC)cccc3
InChIKey: NUAJBITWGGTZCM-UHFFFAOYSA-N
Synonyms: 1028307-48-3, A31AED225O, 3-[2-[[(2-Methoxyphenyl)methyl]amino]ethyl]-2,4(1H,3H)-quinazolinedione, 3-(2-(2-Methoxybenzylamino)ethyl)-1H-quinazoline-2,4-dione, 2,4(1H,3H)-Quinazolinedione, 3-(2-(((2-methoxyphenyl)methyl)amino)ethyl)-, 3-[2-(2-methoxybenzylamino)ethyl]-1H-quinazoline-2,4-dione, 3-(2-(((2-Methoxyphenyl)methyl)amino)ethyl)-2,4(1H,3H)-quinazolinedione, RefChem:1066451, 3-(2-((2-Methoxybenzyl)amino)ethyl)quinazoline-2,4(1H,3H)-dione, RH-34, 3-[2-[(2-methoxyphenyl)methylamino]ethyl]-1H-quinazoline-2,4-dione, MFCD22573566, UNII-A31AED225O, 3-[2-[[(2-Methoxyphenyl)Methyl]aMino]ethyl]-2,4(1H,3 H)-quinazolinedione, 5-HT2A receptor agonist-6, orb2814434, SCHEMBL10321390, SCHEMBL29390721, SCHEMBL31498034, DTXSID80434687, AKOS016010681, DS-5691, FM138069, HY-19950, DB-112439, CS-0017134, NS00017526, A11281, Q7276696, 3-(2-{[(2-Methoxyphenyl)methyl]amino}ethyl)quinazoline-2,4(1H,3H)-dione, 3-(2-((2-Methoxybenzyl)amino)ethyl)quinazoline-2 pound not4(1H pound not3H)-dione
Theoretical properties:
molecular_formula: C18H19N3O3
molecular_weight: 325.4 g/mol
exact_mass: 325.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 70.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The 25-NB (25x-NBx) series, or NBOMe series, also known as the N-benzylphenethylamines, is a family of serotonergic psychedelics. They are substituted phenethylamines and were derived from the 2C family. The most commonly encountered NBOMe drugs are 25I-NBOMe, 25B-NBOMe, and 25C-NBOMe.
The NBOMe drugs act as selective agonists of the serotonin 5-HT2 receptors. The 25-NB family is unique relative to other classes of psychedelics in that they are, generally speaking, extremely potent and quite selective for the 5-HT2 receptors.
Use of NBOMe series drugs has caused many deaths and hospitalisations since the drugs popularisation in the 2010s. This is primarily due to their high potency, unpredictable pharmacokinetics, and sellers passing off the compounds in the series as LSD.
Compound: 50485-23-9
SMILES: O=C(N1CCCCC1)[C@@H]2C=C3c4c5c([nH]cc5C[C@H]3N(C2)C)ccc4
InChIKey: URDULHYODQAQTM-DNVCBOLYSA-N
Synonyms: 50485-23-9, NSC-210590, CKN3AJ58H9, SCHEMBL30820843, D-LYSERGIC ACID PIPERIDIDE, DTXSID20308999, PIPERIDINE, 1-LYSERGOYL-, (6-Methyl-9,10-didehydroergolin-8beta-yl)(piperidin-1-yl)methanone, (8beta)-6-Methyl-8-(piperidin-1-ylcarbonyl)-9,10-didehydroergoline, [(8beta)-6-Methyl-9,10-didehydroergolin-8-yl](1-piperidinyl)methanone, (7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl)-piperidin-1-ylmethanone
Theoretical properties:
molecular_formula: C21H25N3O
molecular_weight: 335.4 g/mol
exact_mass: 335.199762429 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lysergamides, also known as ergoamides or as lysergic acid amides, are amides of lysergic acid (LA). They are ergolines, with some lysergamides being found naturally in ergot as well as other fungi. Lysergamides are notable in containing embedded phenethylamine and tryptamine moieties within their ergoline ring system.
The simplest lysergamides are ergine (lysergic acid amide; LSA) and isoergine (iso-lysergic acid amide; iso-LSA). In terms of pharmacology, the lysergamides include numerous serotonin and dopamine receptor agonists, most notably the psychedelic drug lysergic acid diethylamide (LSD) but also a number of pharmaceutical drugs like ergometrine, methylergometrine, methysergide, and cabergoline. Various analogues of LSD, such as the psychedelics ALD-52 (1A-LSD), ETH-LAD, LSZ, and 1P-LSD and the non-hallucinogenic 2-bromo-LSD (BOL-148), have also been developed. Ergopeptines like ergotamine, dihydroergotamine, and bromocriptine are also lysergamides, but with addition of a small peptide moiety at the amide. Close analogues of lysergamides that are not technically lysergamides themselves include lisuride, terguride, bromerguride, and JRT.
Lysergamides were first discovered and described in the 1930s.
Simplified or partial ergolines and lysergamides, such as NDTDI (8,10-seco-LSD), DEMPDHPCA, and N-DEAOP-NMT, are also known.
Compound: Eutylone
SMILES: O=C(c1cc2OCOc2cc1)C(NCC)CC
InChIKey: YERSNXHEOIYEGX-UHFFFAOYSA-N
Synonyms: Eutylone, 802855-66-9, D6WQJ7NF96, BK-EBDB, UNII-D6WQJ7NF96, EUTYLONE [NFLIS-DRUG], DTXSID401018397, Butyrophenone, 2-(ethylamino)-3',4'-(methylenedioxy), 1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-, BETA-KETO-ETHYLBENZODIOXOLYLBUTANAMINE, EUTYLONE (NFLIS-DRUG), RefChem:139592, DTXCID70995570, YERSNXHEOIYEGX-UHFFFAOYSA-N, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one, 1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)butan-1-one, DL-eutylone, SCHEMBL25424362, DEA NO. 7549, CHB85566, NS00067998, C22708, Q5414615, 2-Ethylamino-1-(3,4-methylenedioxyphenyl)butane-1-one, 1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-; Butyrophenone, 2-(ethylamino)-3',4'-(methylenedioxy)- (8CI); 1-(1,3-Benzodioxol-5-yl)-2-(ethylamino)-1-butanone; Eutylone; bk-EBDB; ss-keto-1,3-benzodioxolyl-N-ethylbutanamine
Theoretical properties:
molecular_formula: C13H17NO3
molecular_weight: 235.28 g/mol
exact_mass: 235.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Eutylone (also known as β-keto-1,3-benzodioxolyl-N-ethylbutanamine, bk-EBDB, and N-ethylbutylone) is a stimulant and empathogenic drug of the phenethylamine, amphetamine, phenylisobutylamine, and cathinone families which was developed in the 1960s, which is classified as a designer drug. It was first reported to the EMCDDA in 2014 and became widespread internationally in 2019-2020 following bans on the related compound ephylone. It is a synthetic cathinone. In 2021, eutylone was the most common cathinone identified by the Drug Enforcement Administration in the United States.
Compound: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
SMILES: O=C(O)[C@@](O)(C(=O)C)C
InChIKey: NMDWGEGFJUBKLB-YFKPBYRVSA-N
Synonyms: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid, 71698-08-3, 2-Acetolactate, (S)-, RTS9ADR29A, CHEBI:18409, DTXSID70331535, RefChem:934768, DTXCID20282629, (S)-2-hydroxy-2-methyl-3-oxobutanoic acid, (S)-2-Acetolactate, (S)-2-hydroxy-2-methyl-3-oxobutanoate, Butanoic acid, 2-hydroxy-2-methyl-3-oxo-, (S)-, X2X, acetyl-D-lactic acid, UNII-RTS9ADR29A, (S)-alpha-Acetolactic acid, 119622-27-4, SCHEMBL108620, NMDWGEGFJUBKLB-YFKPBYRVSA-N, LMFA01050460, (S)-.ALPHA.-ACETOLACTIC ACID, SB47803, (S)-2-hydroxy-2-methyl-3-oxobutanoicacid, (S)-Alpha-Acetolactic Acid Potassium Salt, C06010, Q209410
Theoretical properties:
molecular_formula: C5H8O4
molecular_weight: 132.11 g/mol
exact_mass: 132.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid is a 2-acetyllactic acid. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a (2S)-2-hydroxy-2-methyl-3-oxobutanoate.
wikipedia: α-Acetolactic acid is a precursor in the biosynthesis of the branched chain amino acids valine and leucine. α-Acetolactic acid is produced from two molecules of pyruvic acid by acetolactate synthase. α-Acetolactic acid can also be decarboxylated by alpha-acetolactate decarboxylase to produce acetoin. The name α-acetolactate is used for  anion (conjugate base), salts, and esters of α-acetolactic acid.
Compound: Denaverine
SMILES: O=C(OCCN(C)C)C(OCC(CC)CC)(c1ccccc1)c2ccccc2
InChIKey: FPTOUQZVCUIPHY-UHFFFAOYSA-N
Synonyms: Denaverine, 3579-62-2, Denaverina, Denaverinum, O14NF38MTL, DTXSID10189315, 2-(Dimethylamino)ethyl (2-ethylbutoxy)diphenylacetate, RefChem:131795, DTXCID40111806, 2-(Dimethylamino)ethyl-0-(2-ethylbutyl)benzilate, Denaverine [INN], 2-(dimethylamino)ethyl 2-(2-ethylbutoxy)-2,2-diphenylacetate, Denaverine (INN), Denaverinum [INN-Latin], Denaverina [INN-Spanish], UNII-O14NF38MTL, Denaverin, DENAVERINE [WHO-DD], SCHEMBL147346, CHEMBL1614656, CHEBI:135601, (2-Ethylbutoxy)diphenylacetic acid 2-(dimethylamino)ethyl ester, NS00099787, D07787, 2-(Dimethylamino)ethyl-O-(2-ethylbutyl)benzilate, Q1186872, 2-(Dimethylamino)ethyl (2-ethylbutoxy)di(phenyl)acetate
Theoretical properties:
molecular_formula: C24H33NO3
molecular_weight: 383.5 g/mol
exact_mass: 383.24604391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 28
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Denaverine is a diarylmethane.
chembl: DENAVERINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Denaverine is an antispasmodic drug. It was developed in Germany and patented in 1974. Denaverine  hydrochloride is used in veterinary medicine under the trade name Sensiblex as a muscle relaxant for the myometrium of cows and dogs during parturition. Under the trade name Spasmalgan, it has also been used in humans for the treatment of urogenital and gastrointestinal spasms.
Compound: Nomegestrol
SMILES: O=C1C=C2C(=C[C@H]3[C@H]4[C@]([C@@](O)(C(=O)C)CC4)(C)CC[C@@H]3[C@H]2CC1)C
InChIKey: KZUIYQJTUIACIG-YBZCJVABSA-N
Synonyms: Nomegestrol, 58691-88-6, Nomegestrolum, 19-Norpregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-, 10F89177CO, 17-Hydroxy-6-methyl-19-nor-4,6-pregnadiene-3,20-dione, RefChem:854426, G03DB04, (1S,2R,10S,11S,14R,15S)-14-acetyl-14-hydroxy-8,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-6,8-dien-5-one, 17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione, (8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, MFCD00867856, Nomegestrol acetate impurity B CRS, Thermex, Monaco, Nomegestrol [INN], Nomegestrolum [Latin], Nomegestrol [USAN:INN:BAN], UNII-10F89177CO, DTXSID80866702, 17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione; Monaco; Nomegestrol; TX 071; Thermex, Nomegestrol (USAN/INN), NOMEGESTROL [USAN], NOMEGESTROL [WHO-DD], SCHEMBL139763, orb1705957, CHEMBL2105722, GTPL11245, CHEBI:135993, GLXC-08123, EBC-26604, AKOS016007875, DB11636, FN26399, (1R,3aS,3bS,9aR,9bS,11aS)-1-acetyl-1-hydroxy-5,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, HY-105634, CS-0026365, NS00040681, D07222, EN300-19767786, Q1722024, 17-hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione [EP IMPURITY], TX 071,17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione, Nomegestrol, Monaco, Thermex
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nomegestrol is a corticosteroid hormone.
chembl: NOMEGESTROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nomegestrol acetate (NOMAC), sold under the brand names Lutenyl and Zoely among others, is a progestin medication which is used in birth control pills, menopausal hormone therapy, and for the treatment of gynecological disorders. It is available both alone and in combination with an estrogen. NOMAC is taken by mouth. A birth control implant for placement under the skin was also developed but ultimately was not marketed.
Side effects of NOMAC include menstrual irregularities, headaches, nausea, breast tenderness, and others. NOMAC is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has some antiandrogenic activity and no other important hormonal activity.
Nomegestrol, a related compound, was patented in 1975, and NOMAC was described in 1983. NOMAC was first introduced for medical use, for the treatment of gynecological disorders and in menopausal hormone therapy, in Europe in 1986. It was subsequently approved in Europe in 2011 as a component of birth control pills. NOMAC is available widely throughout the world. It is not available in the United States or Canada.
Compound: QUINGESTANOL
SMILES: O(C1=CC2=CC[C@H]3[C@H]4[C@]([C@](O)(C#C)CC4)(C)CC[C@@H]3[C@H]2CC1)C5CCCC5
InChIKey: PCJFRMOEZQQSAX-AIOSZGMZSA-N
Synonyms: QUINGESTANOL, 10592-65-1, Quingestanolo, Quingestanolum, 1A635076CE, DTXSID80147422, 3-(cyclopentyloxy)-19-nor-17alpha-pregna-3,5-dien-20-yn-17-ol, RefChem:178189, DTXCID0069913, G03AC04, (1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-5,7-dien-14-ol, 234-199-2, Quingestanolo [DCIT], Quingestanol [INN:BAN], Quingestanolum [INN-Latin], UNII-1A635076CE, EINECS 234-199-2, QUINGESTANOL [INN], (8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol, QUINGESTANOL [WHO-DD], SCHEMBL354174, 3-Cyclopentyloxy-19-nor-3,5-pregnadien-20-in-17beta-ol, PCJFRMOEZQQSAX-AIOSZGMZSA-N, DB13685, NS00023395, Q7272227, 3-(Cyclopentyloxy)-17alpha-19-norpregna-3,5-dien-20-yn-17-ol, 3-(CYCLOPENTYLOXY)-19-NOR-17.ALPHA.-PREGNA-3,5-DIEN-20-YN-17-OL, 19-NORPREGNA-3,5-DIEN-20-YN-17-OL, 3-(CYCLOPENTYLOXY)-, 17 (.ALPHA.)-
Theoretical properties:
molecular_formula: C25H34O2
molecular_weight: 366.5 g/mol
exact_mass: 366.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Quingestanol (INNTooltip International Nonproprietary Name, BANTooltip British Approved Name), also known as norethisterone 3-cyclopentyl enol ether, is a progestin of the 19-nortestosterone group which was never marketed. It is a prodrug of norethisterone. An acylated derivative, quingestanol acetate, is used as a pharmaceutical drug.
Compound: NS00051677
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@@]45OC(O[C@]([C@@]4(C)CC3)(C(=O)C)CC5)CC)CC2)CC1
InChIKey: YDVNWTDVKVVFKN-HHRDFERRSA-N
Synonyms: NS00051677
Theoretical properties:
molecular_formula: C23H32O4
molecular_weight: 372.5 g/mol
exact_mass: 372.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Demegestone
SMILES: O=C1C=C2C(=C3[C@H]([C@H]4[C@]([C@](C(=O)C)(C)CC4)(C)CC3)CC2)CC1
InChIKey: JWAHBTQSSMYISL-MHTWAQMVSA-N
Synonyms: Demegestone, 10116-22-0, Demegestona, Demegestonum, R 2453, 6E89AM91SZ, NSC-118189, DTXSID20878581, R-2453, RefChem:131713, G03DB05, DTXCID501016625, 17 alpha-methyl-19-norprogesterone, 17 alpha-methyl-19-demethylpregna-4,9-diene-3,20-dione, (1S,3aS,3bS,11aS)-1-acetyl-1,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta(a)phenanthren-7-one, 233-320-6, Lutionex, 17-Methyl-19-norpregna-4,9-diene-3,20-dione, 19-Norpregna-4,9-diene-3,20-dione, 17-methyl-, Demegestone (INN), (8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, DEMEGESTONE [INN], RU 2453, Demegestone [INN:DCF], Demegestonum [INN-Latin], Demegestona [INN-Spanish], UNII-6E89AM91SZ, EINECS 233-320-6, NSC 118189, DEMEGESTONE [MI], DEMEGESTONE [MART.], DEMEGESTONE [WHO-DD], SCHEMBL146550, orb1702366, CHEMBL2104231, CHEBI:135339, JWAHBTQSSMYISL-MHTWAQMVSA-N, AKOS040746746, DB13857, DA-59907, HY-113537, CS-0062662, NS00044143, D07223, 19-Norpregna-4,9-diene-3,20-dione,17-methyl-, Q5255131, 17alpha-Methyl-19-demethylpregna-4,9-diene-3,20-dione
Theoretical properties:
molecular_formula: C21H28O2
molecular_weight: 312.4 g/mol
exact_mass: 312.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Demegestone is a 20-oxo steroid.
chembl: DEMEGESTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Demegestone, sold under the brand name Lutionex, is a progestin medication which was previously used to treat luteal insufficiency but is now no longer marketed. It is taken by mouth.
Demegestone is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has no androgenic activity.
Demegestone was first described in 1966 and was introduced for medical use in France in 1974. It has only been marketed in France, and has since been discontinued in this country.
Compound: Trimegestone
SMILES: O=C1C=C2C(=C3[C@H]([C@H]4[C@]([C@](C(=O)[C@@H](O)C)(C)CC4)(C)CC3)CC2)CC1
InChIKey: JUNDJWOLDSCTFK-MTZCLOFQSA-N
Synonyms: Trimegestone, 74513-62-5, RU 27987, Ru-27987, Trimegestona, 4658K0H08W, DTXSID201317995, Estra-4,9-dien-3-one, 17-(2-hydroxy-1-oxopropyl)-17-methyl-, (17beta(S))-, 21-hydroxypromegestone, trimegestonum, RU 27988, RefChem:899715, 17-(2-hydroxy-1-oxopropyl)-17-methylestra-4,9-dien-3-one, DTXCID701747787, (10S,11S,14S,15S)-14-((2S)-2-hydroxypropanoyl)-14,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-1,6-dien-5-one, 17beta-(S)-Lactoyl-17-methylestra-4,9-dien-3-one, (17beta)-17-[(2S)-2-Hydroxy-1-oxopropyl]-17-methylestra-4,9-dien-3-one, Trimegestone [INN], Totelle Sekvens, Ondeva, Ondeva, Trimegestone [USAN:INN:BAN], UNII-4658K0H08W, Trimegestone (USAN/INN), TRIMEGESTONE [USAN], TRIMEGESTONE [MART.], SCHEMBL518768, TRIMEGESTONE [WHO-DD], orb1705438, CHEMBL2104765, CHEBI:136027, AKOS015967450, AT35938, DB13129, FT39363, AC-24967, HY-106827, CS-0026647, NS00069859, D06235, Q7842164, ESTRA-4,9-DIEN-3-ONE, 17-(2-HYDROXY-1-OXOPROPYL)-17-METHYL-, (17.BETA.(S))-, (1S,3aS,3bS,11aS)-1-[(2S)-2-Hydroxypropanoyl]-1,11a-dimethyl-1,2,3,3a,3b,4,5,8,9,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one
Theoretical properties:
molecular_formula: C22H30O3
molecular_weight: 342.5 g/mol
exact_mass: 342.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trimegestone is a 20-oxo steroid.
chembl: TRIMEGESTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Trimegestone, sold under the brand names Ondeva and Totelle among others, is a progestin medication which is used in menopausal hormone therapy and in the prevention of postmenopausal osteoporosis. It was also under development for use in birth control pills to prevent pregnancy, but ultimately was not marketed for this purpose. The medication is available alone or in combination with an estrogen. It is taken by mouth.
Side effects of trimegestone include headache, breast tenderness, nervousness, abdominal pain, bloating, muscle cramps, nausea, depression, and vaginal bleeding among others. Trimegestone is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has weak antiandrogenic and antimineralocorticoid activity and no other important hormonal activity.
Trimegestone was first described in 1979 and was introduced for medical use in 2001. It is sometimes described as a "fourth-generation" progestin. The medication is marketed throughout Europe and Latin America. It is not available in the United States or Canada.
Compound: 17-methoxy-3-propoxyestra-1,3,5(10)-triene
SMILES: O(c1cc2c([C@@H]3[C@H]([C@H]4[C@](C(OC)CC4)(C)CC3)CC2)cc1)CCC
InChIKey: IUWKNLFTJBHTSD-QIKJAYGVSA-N
Synonyms: 17-methoxy-3-propoxyestra-1,3,5(10)-triene, (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene, SCHEMBL518228, CHEMBL3184850, Tox21_113830, AKOS026750139, NCGC00253710-01, CAS-39219-28-8, NS00030548, Q7249713
Theoretical properties:
molecular_formula: C22H32O2
molecular_weight: 328.5 g/mol
exact_mass: 328.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Promestriene (INNTooltip International Nonproprietary Name) (brand names Colpotrofin, Colpotrophine, Delipoderm), also known as estradiol 3-propyl 17β-methyl diether, is a synthetic estrogen which is used topically in a 1% cream formulation for the treatment of vaginal atrophy in women. It is the 3-propyl and 17β-methyl diether of estradiol and does not appear to convert into estradiol in the body. Promestriene is minimally absorbed and appears to have negligible systemic estrogenic effect. The drug has been described as a tropic agent and antiseborrheic. It has not been found to be effective in the treatment of pattern hair loss or other conditions of cutaneous androgenization. Promestriene was first introduced in France in 1974 and has been marketed in 34 countries worldwide. It has been used in millions of women.
Compound: SCHEMBL887101
SMILES: O(C1C2c3c(cc(O)cc3)CCC2C4CCC(C4(C1)C)(O)C#C)C
InChIKey: MTMZZIPTQITGCY-UHFFFAOYSA-N
Synonyms: SCHEMBL887101, DTXSID10860511, 11-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17R)-17-ethynyl-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Theoretical properties:
molecular_formula: C21H26O3
molecular_weight: 326.4 g/mol
exact_mass: 326.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@@]5([C@](O)(/C=C\C)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: RTCKAOKDXNYXEH-FWSJOHTJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: AGLEPRISTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.