Details of the Drug

General Information of Drug (ID: DMQY50A)

Drug Name
3,3-(1,3-Thiazole-2,5-diyl)diphenol
Synonyms CHEMBL456379; SCHEMBL1181184; BDBM25832; hydroxyphenyl substituted thiazole, 4
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) 269.3
Topological Polar Surface Area (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-[2-(3-hydroxyphenyl)-1,3-thiazol-5-yl]phenol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=CN=C(S2)C3=CC(=CC=C3)O
InChI
InChI=1S/C15H11NO2S/c17-12-5-1-3-10(7-12)14-9-16-15(19-14)11-4-2-6-13(18)8-11/h1-9,17-18H
InChIKey
OYFRXCWZMBHNHW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25093374
TTD ID
D00YNA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [1]
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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5 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
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9 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.
10 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.
11 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
12 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.