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]
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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
CAS Number: 77016-85-4
TTD ID: D0M2IB

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.