Details of the Drug

General Information of Drug (ID: DMJRI6A)

Drug Name
VN/107-1
Synonyms CYP17 inhibitors (prostate cancer); CYP17 inhibitors (prostate cancer), University of Maryland; VN/108-1; VN/109-1; VN/125-1; VN/85-1; VN/87-1
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H27N3O
IUPAC Name
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC=N5)C
InChI
InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey
OPPZNEHAUJDDQH-OEUJLIAZSA-N
Cross-matching ID
PubChem CID
10593052
TTD ID
D03EDD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Prostate
The Studied Disease Prostate cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1361).