Compound: JDTic
SMILES: O=C(N[C@@H](C(C)C)CN1C[C@@H]([C@@](c2cc(O)ccc2)(C)CC1)C)[C@@H]3NCc4cc(O)ccc4C3
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Synonyms: JDTic, 361444-66-8, Rti-jdtic, (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, 3C6FZ6UXC8, DTXSID70433301, compound 10 [PMID: 11495579], (3R)-7-Hydroxy-N-((2S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (3r)-7-Hydroxy-N-{(2s)-1-[(3r,4r)-4-(3-Hydroxyphenyl)-3,4-Dimethylpiperidin-1-Yl]-3-Methylbutan-2-Yl}-1,2,3,4-Tetrahydroisoquinoline-3-Carboxamide, 3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-((1S)-1-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-2-methylpropyl)-, (3R)-, compound 10 (PMID: 11495579), RefChem:150455, DTXCID90384129, CHEMBL415247, (R)-7-hydroxy-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (3r)-7-hydroxy-n-((1s)-1-[[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, (3R)-7-HYDROXY-N-((1S)-1-{[(3R,4R)-4-(3-HYDROXYPHENYL)-3,4-DIMETHYL-1-PIPERIDINYL]METHYL}-2-METHYLPROPYL)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXAMIDE, (3R)-7-Hydroxy-N-[(1S)-1-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, (3r)-7-hydroxy-n-[(1s)-1-{[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl}-2-methylpropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, JDC, CS-0537, UNII-3C6FZ6UXC8, GTPL7362, orb3029210, SCHEMBL3894627, SCHEMBL29484941, SCHEMBL30007617, ZLVXBBHTMQJRSX-VMGNSXQWSA-N, 7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {1-[4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-ylmethyl]-2-methyl-propyl}-amide, EX-A3812, BDBM50130563, AKOS027263824, NCGC00378654-01, HY-10486, Q909405, BRD-K95837862-300-01-7, atrans-(3R,4R)-dimethyl-4-(3-hydroxyphenyl) piperidine, (3R)-7-hydroxy-N-(1S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl-2-methylpropyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, 7-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {(S)-1-[(3R,4R)-4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-ylmethyl]-2-methyl-propyl}-amide
Theoretical properties:
molecular_formula: C28H39N3O3
molecular_weight: 465.6 g/mol
exact_mass: 465.29914211 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 84.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: JDTIC is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: JDTic is a selective, long-acting ("inactivating") antagonist of the κ-opioid receptor (KOR). JDTic is a 4-phenylpiperidine derivative, distantly related structurally to analgesics such as pethidine and ketobemidone, and more closely to the MOR antagonist alvimopan. In addition, it is structurally distinct from other KOR antagonists such as norbinaltorphimine. JDTic has been used to create crystal structures of KOR [ PDB: 4DJH, 6VI4​].