Details of the Drug

General Information of Drug (ID: DM2JBQI)

Drug Name

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

Synonyms

beta-Aminophenylketone, 3g; 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one; CHEMBL396086; SCHEMBL15862326; BDBM18820

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): 2

Molecular Weight (mw)

345.6

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H39NO
IUPAC Name: 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)CCN(CCCC)CCCC
InChI: InChI=1S/C23H39NO/c1-4-7-10-11-12-21-13-15-22(16-14-21)23(25)17-20-24(18-8-5-2)19-9-6-3/h13-16H,4-12,17-20H2,1-3H3
InChIKey: UMFRWWULZNWTFF-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.