Details of the Drug

General Information of Drug (ID: DMJYCHG)

Drug Name

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

Synonyms

3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one; BAS 00130047; AC1MJHY9; beta-Aminophenylketone, 3h; CHEMBL236033; BDBM18821; ZINC3065713; NCGC00168202-01; 4'-Hexyl-beta-(dimethylamino)propiophenone

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)

261.399

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H27NO
IUPAC Name: 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)CCN(C)C
InChI: InChI=1S/C17H27NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(2)3/h9-12H,4-8,13-14H2,1-3H3
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3092218
TTD ID: D03VOM

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)

MIA Detail

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.