Details of the Drug

General Information of Drug (ID: DMR9TBW)

Drug Name

4-(4-hexylphenyl)-4-oxobut-2-enoic acid

Synonyms

CHEMBL237601; SCHEMBL16227167

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)

260.329

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H20O3
IUPAC Name: 4-(4-hexylphenyl)-4-oxobut-2-enoic acid
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O
InChI: InChI=1S/C16H20O3/c1-2-3-4-5-6-13-7-9-14(10-8-13)15(17)11-12-16(18)19/h7-12H,2-6H2,1H3,(H,18,19)
InChIKey: HKEVTQICMJNUNY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyroid hormone receptor alpha (THRA)	TTTSEPU	THA_HUMAN	Inhibitor	[1]
Thyroid hormone receptor beta (THRB)	TTGER3L	THB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem. 2007 Nov 1;50(22):5269-80.