Details of the Drug

General Information of Drug (ID: DMK4ICB)

Drug Name
4-[5-(3-Hydroxyphenyl)-2-thienyl)-2-methyl]phenol
Synonyms
1122660-25-6; 4-(5-(3-Hydroxyphenyl)thiophen-2-yl)-2-methylphenol; 3-(5-(4-hydroxy-3-methylphenyl)thiophen-2-yl)phenol; CHEMBL570596; AK160974; 3-(5-(4-Hydroxy-3-methylphenyl)-thiophen-2-yl)phenol; SCHEMBL1180399; 4-[5-(3-Hydroxyphenyl)-2-thienyl)-2-methyl]phenol; MolPort-028-616-334; ZINC45254284; BDBM50299633; AKOS024463871; DS-9818; QC-10086; AJ-110394; AX8293985
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) 282.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H14O2S
IUPAC Name
4-[5-(3-hydroxyphenyl)thiophen-2-yl]-2-methylphenol
Canonical SMILES
CC1=C(C=CC(=C1)C2=CC=C(S2)C3=CC(=CC=C3)O)O
InChI
InChI=1S/C17H14O2S/c1-11-9-13(5-6-15(11)19)17-8-7-16(20-17)12-3-2-4-14(18)10-12/h2-10,18-19H,1H3
InChIKey
ICDRVGLMFQWTDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25192475
ChEBI ID
CHEMBL570596
TTD ID
D0Y2RL
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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]
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
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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
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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.