Details of the Drug

General Information of Drug (ID: DMTOFS7)

Drug Name
NSC-93358
Synonyms
CHEMBL583076; NSC-93358; NCIOpen2_006063; AC1L655A; CTK7H3397; BDBM50298490; 3a,5b,10-trimethyl-1,2,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluorene-3,8-dione; 3a,5b,10-trimethyl-1,2,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluorene-3,8-dione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 286.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H26O2
IUPAC Name
3a,5b,10-trimethyl-1,2,4,5,5a,6,7,10,10a,10b-decahydrocyclopenta[a]fluorene-3,8-dione
Canonical SMILES
CC1C2C3CCC(=O)C3(CCC2C4(C1=CC(=O)CC4)C)C
InChI
InChI=1S/C19H26O2/c1-11-15-10-12(20)6-8-18(15,2)14-7-9-19(3)13(17(11)14)4-5-16(19)21/h10-11,13-14,17H,4-9H2,1-3H3
InChIKey
GYXFOOCGIVDNFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
261365
ChEBI ID
CHEMBL583076
TTD ID
D09MYQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors. Eur J Med Chem. 2009 Oct;44(10):4121-7.