Details of the Drug

General Information of Drug (ID: DMX5H3T)

Drug Name
LY-266111
Synonyms
CHEMBL29166; LY-266111; SCHEMBL7796296; KTBSRSVHEOTHLD-UKRRQHHQSA-N; BDBM50044879; (4aR,10bR)-8-Chloro-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one; 8-Chloro-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one; (R)(+)-trans-4-methyl-8-chloro-10b-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-3-one
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) 263.76
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H18ClNO
IUPAC Name
(4aR,10bR)-8-chloro-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
Canonical SMILES
C[C@]12CCC(=O)N([C@@H]1CCC3=C2C=CC(=C3)Cl)C
InChI
InChI=1S/C15H18ClNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKey
KTBSRSVHEOTHLD-UKRRQHHQSA-N
Cross-matching ID
PubChem CID
10106832
ChEBI ID
CHEMBL29166
TTD ID
D0M7OP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 5-alpha-reductase 1 (SRD5A1) TTTU72V S5A1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Simple bi- and tricyclic inhibitors of human steroid 5alpha-reductase. Bioorg Med Chem Lett. 2000 Sep 4;10(17):1909-11.