Details of the Drug

General Information of Drug (ID: DMH7A32)

Drug Name

3,3',3''-Thiene-2,3,5-triyltriphenol

Synonyms

CHEMBL576682; BDBM50299657

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): 1

Molecular Weight (mw)

360.4

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H16O3S
IUPAC Name: 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC(=C(S2)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O
InChI: InChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H
InChIKey: ZBWIOPSLXQDYEV-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	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.