Details of the Drug

General Information of Drug (ID: DMONZ0Y)

Drug Name

4-hexylphenyl propiolate

Synonyms

4-hexylphenyl propiolate; 4-hexylphenyl prop-2-ynoate; Propiolic acid derivative, 8b; CHEMBL236338; BDBM18854

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)

230.3

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H18O2
IUPAC Name: (4-hexylphenyl) prop-2-ynoate
Canonical SMILES: CCCCCCC1=CC=C(C=C1)OC(=O)C#C
InChI: InChI=1S/C15H18O2/c1-3-5-6-7-8-13-9-11-14(12-10-13)17-15(16)4-2/h2,9-12H,3,5-8H2,1H3
InChIKey: IAEVDNHEIHTNJR-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.