Details of the Drug

General Information of Drug (ID: DM40SNY)

Drug Name

3,3'-(3-Methylthiene-2,5-diyl]diphenol

Synonyms

CHEMBL572171; BDBM50299646

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: 3-[5-(3-hydroxyphenyl)-4-methylthiophen-2-yl]phenol
Canonical SMILES: CC1=C(SC(=C1)C2=CC(=CC=C2)O)C3=CC(=CC=C3)O
InChI: InChI=1S/C17H14O2S/c1-11-8-16(12-4-2-6-14(18)9-12)20-17(11)13-5-3-7-15(19)10-13/h2-10,18-19H,1H3
InChIKey: LRHCSXOEZSEMIF-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.