Details of the Drug

General Information of Drug (ID: DM5QLGH)

Drug Name

1-(4-hexylphenyl)-3-(propylamino)propan-1-one

Synonyms

beta-Aminophenylketone, 3k; 1-(4-hexylphenyl)-3-(propylamino)propan-1-one; CHEMBL396873; BDBM18824

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)

275.4

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H29NO
IUPAC Name: 1-(4-hexylphenyl)-3-(propylamino)propan-1-one
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)CCNCCC
InChI: InChI=1S/C18H29NO/c1-3-5-6-7-8-16-9-11-17(12-10-16)18(20)13-15-19-14-4-2/h9-12,19H,3-8,13-15H2,1-2H3
InChIKey: IHAKHGFZWJHPER-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.