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]
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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
TTD ID: D08SPJ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.