Details of the Drug

General Information of Drug (ID: DM1WZXL)

Drug Name

(4-hexylphenyl)(oxiran-2-yl)methanone

Synonyms

epoxy-ketone, 8g; CHEMBL236543; BDBM18859

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)

232.32

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H20O2
IUPAC Name: (4-hexylphenyl)-(oxiran-2-yl)methanone
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)C2CO2
InChI: InChI=1S/C15H20O2/c1-2-3-4-5-6-12-7-9-13(10-8-12)15(16)14-11-17-14/h7-10,14H,2-6,11H2,1H3
InChIKey: MHFYINHLDHITER-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.