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]
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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
TTD ID: D0Y2RL

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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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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.