Compound: Tigecycline
SMILES: O=C1c2c(O)c(NC(=O)CNC(C)(C)C)cc(c2C[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4C3)N(C)C)C(=O)N)N(C)C
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Synonyms: Tigecycline, 220620-09-7, Tygacil, WAY-GAR-936, GAR-936, TBG-MINO, GAR 936, (4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, MFCD00935753, (4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide, 70JE2N95KR, DTXSID2048581, CHEBI:149836, C29H39N5O8, (4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, (4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, (4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide, Tigecycline [USAN], Tigilcycline, GAR-936,Tigecycline, Tygacil(TM), Tygacil (TN), 9-t-butylglycylamido-minocycline, tiglicycline, Tigeciclina, Tigecycline?, Tigecycline CRS, 9-t-Butylglycylamido minocycline, Haizheng Li Xing, Tigecycline 95%, NCGC00183095-01, (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tygacil; WAY-GAR 936; Glycylcycline;, (4s,4as,5ar,12as)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide, 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((2-((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, T1C, Tigecycline (Standard), Tigecycline (JAN/USP), TIGECYCLINE [MI], TIGECYCLINE [INN], TIGECYCLINE [JAN], TIGECYCLINE [VANDF], TIGECYCLINE [MART.], UNII-70JE2N95KR, TIGECYCLINE [USP-RS], TIGECYCLINE [WHO-DD], (4S,4aS,5aR,12aS)-9-(2-(tert-Butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1, MLS006010079, SCHEMBL101795, SCHEMBL105082, SCHEMBL237962, TIGECYCLINE [EMA EPAR], Tigecycline [USAN:INN:BAN], CHEMBL376140, GAR936, orb1308145, orb3141209, DTXCID8028507, SCHEMBL27246570, SCHEMBL29699251, SCHEMBL30423132, GTPL10929, HSDB 8172, HY-B0117R, MSK7046, TIGECYCLINE [ORANGE BOOK], 9-tert-Butylglycylamidominocycline, HMS3714I13, TIGECYCLINE [EP MONOGRAPH], TIGECYCLINE [USP MONOGRAPH], (4S,4AS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa, HY-B0117, Tox21_112910, BDBM50247905, EBC-11312, NSC794945, s1403, AKOS015895663, AKOS025401452, AKOS037643695, Tigecycline for system suitability CRS, AC-1798, CCG-270150, CS-1876, DB00560, NSC-794945, Tigecycline(Discontinued,SeeC4X-1860), (4S,12aS)-4,7-Bis(dimethylamino)-9-{2-[(tert-butyl)amino]acetylamino}-3,10,12,12a-tetrahydroxy-1,11-dioxo-4,5,6,12a,4a,5a-hexahydronaphthacene-2-carboxamide, 121GE002, 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, AS-30703, SMR002530064, CAS-220620-09-7, NS00011897, T3589, D01079, AB01566818_01, EN300-19769236, Q420595, (4s,4as,5ar,12as)-9-(2-t-butylaminoacetylamino)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydronaphthacene-2-carboxamide, (4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,  (4S,4aS,5aR,12aS)-
Theoretical properties:
molecular_formula: C29H39N5O8
molecular_weight: 585.6 g/mol
exact_mass: 585.27986322 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 7
heavy_atom_count: 42
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "Tigecycline is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate base of a tigecycline(1+).", "chebi": "Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (<em>N</em>-<em>tert</em>-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms.", "chembl": "TIGECYCLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.", "wikipedia": "Tigecycline, sold under the brand name Tygacil, is a tetracycline antibiotic medication for a number of bacterial infections. It is a glycylcycline class drug that is administered intravenously. It was developed in response to the growing rate of antibiotic resistant  bacteria such as Staphylococcus aureus, Acinetobacter baumannii, and E. coli. As a tetracycline derivative antibiotic, its structural modifications has expanded its therapeutic activity to include Gram-positive and Gram-negative organisms, including those of multi-drug resistance.\nIt was given a U.S. Food and Drug Administration (FDA) fast-track approval and was approved on 17 June 2005. It was approved for medical use in the European Union in April 2006.\nIt was removed from the World Health Organization's List of Essential Medicines in 2019. The World Health Organization classifies tigecycline as critically important for human medicine."}