Details of the Drug

General Information of Drug (ID: DMNAJGK)

Drug Name
MK-0963
Synonyms L-654066; MK-963; (5alpha)-23-Methyl-4-aza-21-norchol-1-ene-3,20-dione; 23-Methyl-21-nor-4-aza-5alpha-chol-1-ene-3,20-dione
Indication
Disease Entry ICD 11 Status REF
Prostate disease GA91 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 357.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H35NO2
IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylbutanoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
Canonical SMILES
CC(C)CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)N4)C)C
InChI
InChI=1S/C23H35NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h10,12,14-18,20H,5-9,11,13H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,20+,22-,23+/m0/s1
InChIKey
RDPJISLOFXUIDK-RLAPWRJVSA-N
Cross-matching ID
PubChem CID
6918127
CAS Number
103497-68-3
TTD ID
D06AGD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxo-5-alpha-steroid 4-dehydrogenase (SRD5A) TT2A0DR S5A1_HUMAN ; S5A2_HUMAN ; PORED_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003374)
2 Pharmacodynamics of MK-0963, a new 5 alpha-reductase inhibitor: effects on serum androgen concentrations. Clin Pharmacol Ther. 1994 Jan;55(1):50-4.