Details of the Drug

General Information of Drug (ID: DMTVOWC)

Drug Name
MDL-18962
Synonyms
Plomestane; UNII-FL3VS913TW; MDL-18962; 77016-85-4; FL3VS913TW; 10-(2-Propynyl)estr-4-ene-3,17-dione; Plomestane [USAN:INN]; MDL 18,962; 10-propargylestr-4-ene-3,17-dione; Estr-4-ene-3,17-dione, 10-(2-propynyl)-; Plomestane (USAN/INN); SCHEMBL3434; CHEMBL2105261; JKPDEYAOCSQBSZ-OEUJLIAZSA-N; ZINC4217337; BDBM50421840; 10beta-propargyl-estra-4-ene-3,17-dione; 10-(2-propynyl)-estr-4-ene-3,17-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) 310.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H26O2
IUPAC Name
(8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CC#C
InChI
InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey
JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Cross-matching ID
PubChem CID
9904788
ChEBI ID
CHEMBL2105261
CAS Number
77016-85-4
TTD ID
D0M2IB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 6 beta-Propynyl-substituted steroids: mechanism-based enzyme-activated irreversible inhibitors of aromatase. J Med Chem. 1997 Sep 26;40(20):3263-70.