Details of the Drug

General Information of Drug (ID: DM2IXO0)

Drug Name

3-[5-(4-hydroxyphenyl)-1,3-thiazol-2-yl]phenol

Synonyms

SCHEMBL1180532; CHEMBL458727; BDBM25831; WBUPCNHALRFMCB-UHFFFAOYSA-N; hydroxyphenyl substituted thiazole, 3; 3-[5-(4-Hydroxyphenyl)-1,3-thiazole-2-yl]phenol

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)

269.3

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H11NO2S
IUPAC Name: 3-[5-(4-hydroxyphenyl)-1,3-thiazol-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=NC=C(S2)C3=CC=C(C=C3)O
InChI: InChI=1S/C15H11NO2S/c17-12-6-4-10(5-7-12)14-9-16-15(19-14)11-2-1-3-13(18)8-11/h1-9,17-18H
InChIKey: WBUPCNHALRFMCB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25093373
TTD ID: D00SLE

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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.