Details of the Drug

General Information of Drug (ID: DM9KVBJ)

Drug Name

1-(4-octylphenyl)prop-2-en-1-one

Synonyms

CHEMBL237241

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)

244.37

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H24O
IUPAC Name: 1-(4-octylphenyl)prop-2-en-1-one
Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)C(=O)C=C
InChI: InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)4-2/h4,11-14H,2-3,5-10H2,1H3
InChIKey: GXBVBDUWTMDYAH-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 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.