Details of the Drug

General Information of Drug (ID: DMV5FN1)

Drug Name
NKS-01
Synonyms 14alpha-Hydroxy-4-androstene-3,6,17-trione
Indication
Disease Entry ICD 11 Status REF
Bladder cancer 2C94 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H24O4
IUPAC Name
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,7,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
Canonical SMILES
C[C@]12CCC(=O)C=C1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@]3(CCC4=O)O)C
InChI
InChI=1S/C19H24O4/c1-17-6-3-11(20)9-14(17)15(21)10-13-12(17)4-7-18(2)16(22)5-8-19(13,18)23/h9,12-13,23H,3-8,10H2,1-2H3/t12-,13+,17+,18+,19+/m0/s1
InChIKey
UKVVNEHFNYKGMX-KIVPVIKRSA-N
Cross-matching ID
PubChem CID
6918079
CAS Number
120051-39-0
TTD ID
D0U9LL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_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 800003076)
2 Effects of aromatase inhibitors on the pathobiology of the human breast, endometrial and ovarian carcinoma. Endocr Relat Cancer. 1999 Jun;6(2):197-204.