Details of the Drug

General Information of Drug (ID: DM5EJLD)

Drug Name

3-[2-(5-Chloro-2-thienyl)pyridin-4-yl]phenol

Synonyms

CHEMBL1096026; 3-[2-(5-Chloro-2-thienyl)pyridin-4-yl]phenol

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)

287.8

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H10ClNOS
IUPAC Name: 3-[2-(5-chlorothiophen-2-yl)pyridin-4-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC(=NC=C2)C3=CC=C(S3)Cl
InChI: InChI=1S/C15H10ClNOS/c16-15-5-4-14(19-15)13-9-11(6-7-17-13)10-2-1-3-12(18)8-10/h1-9,18H
InChIKey: IJRUJPYMZCIXQJ-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.