Details of the Drug

General Information of Drug (ID: DMSZLNE)

Drug Name

3'-(1-Benzothien-2-yl)biphenyl-3-ol

Synonyms

CHEMBL1097016; BDBM50318420

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): 1

Molecular Weight (mw)

302.4

Topological Polar Surface Area (xlogp)

5.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H14OS
IUPAC Name: 3-[3-(1-benzothiophen-2-yl)phenyl]phenol
Canonical SMILES: C1=CC=C2C(=C1)C=C(S2)C3=CC=CC(=C3)C4=CC(=CC=C4)O
InChI: InChI=1S/C20H14OS/c21-18-9-4-7-15(12-18)14-6-3-8-16(11-14)20-13-17-5-1-2-10-19(17)22-20/h1-13,21H
InChIKey: BQKUVAJYBNSSNI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1)	TTIWB6L	DHB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel estrone mimetics with high 17beta-HSD1 inhibitory activity. Bioorg Med Chem. 2010 May 15;18(10):3494-505.
2	Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. J Med Chem. 2008 Jul 24;51(14):4188-99.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Substituted 6-phenyl-2-naphthols. Potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1): design,... J Med Chem. 2008 Aug 14;51(15):4685-98.
5	Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
6	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.