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

Topological Polar Surface Area (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
TTD ID: D0M7OP

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	Simple bi- and tricyclic inhibitors of human steroid 5alpha-reductase. Bioorg Med Chem Lett. 2000 Sep 4;10(17):1909-11.
2	Pharmacokinetics and pharmacodynamics of TF-505, a novel nonsteroidal 5alpha-reductase inhibitor, in normal subjects treated with single or multiple doses. Br J Clin Pharmacol. 2002 Sep;54(3):283-94.
3	Synthesis of 8-chloro-benzo[c]quinolizin-3-ones as potent and selective inhibitors of human steroid 5alpha-reductase 1. Bioorg Med Chem Lett. 2000 Feb 21;10(4):353-6.
4	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013228)
5	19-nor-10-azasteroids: a novel class of inhibitors for human steroid 5alpha-reductases 1 and 2. J Med Chem. 1997 Mar 28;40(7):1112-29.
6	Hydroxyperfluoroazobenzenes: novel inhibitors of enzymes of androgen biosynthesis. J Med Chem. 1990 Sep;33(9):2452-5.
7	Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids. J Med Chem. 2006 Jan 26;49(2):748-59.