Details of the Drug

General Information of Drug (ID: DMG5VMH)

Drug Name

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

Synonyms

CHEMBL561850; 3-(dimethylamino)-1-(4-heptylphenyl)propan-1-one

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)

5.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H29NO
IUPAC Name: 3-(dimethylamino)-1-(4-heptylphenyl)propan-1-one
Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)CCN(C)C
InChI: InChI=1S/C18H29NO/c1-4-5-6-7-8-9-16-10-12-17(13-11-16)18(20)14-15-19(2)3/h10-13H,4-9,14-15H2,1-3H3
InChIKey: ANCSLKGKDIAGLN-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]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem. 2009 Jul 9;52(13):3892-901.