Details of the Drug

General Information of Drug (ID: DMKOE9I)

Drug Name
3,4,5,6-Tetrahydrobenzo[c]quinolizin-3-(4aH)-one
Synonyms
CHEMBL99448; 3,4,5,6-Tetrahydrobenzo[c]quinolizin-3-(4aH)-one; SCHEMBL6940070; LNTWPSKEEYNUKK-UHFFFAOYSA-N; BDBM50072192; 4,4a,5,6-Tetrahydro-pyrido[1,2-a]quinolin-3-one; 4,4a,5,6-Tetrahydro-3H-benzo[c]quinolizine-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) 199.25
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H13NO
IUPAC Name
4,4a,5,6-tetrahydrobenzo[f]quinolizin-3-one
Canonical SMILES
C1CC2=CC=CC=C2N3C1CC(=O)C=C3
InChI
InChI=1S/C13H13NO/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-8,11H,5-6,9H2
InChIKey
LNTWPSKEEYNUKK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10442752
ChEBI ID
CHEMBL99448
TTD ID
D08SPJ
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
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 Benzo[c]quinolizin-3-ones: a novel class of potent and selective nonsteroidal inhibitors of human steroid 5alpha-reductase 1. J Med Chem. 2000 Oct 5;43(20):3718-35.