Details of the Drug

General Information of Drug (ID: DMV7HA1)

Drug Name

5-(4-chlorophenyl)-N-(2-methylbenzyl)nicotinamide

Synonyms

CHEMBL1269882; 5-(4-chlorophenyl)-N-(2-methylbenzyl)nicotinamide

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)

336.8

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H17ClN2O
IUPAC Name: 5-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
Canonical SMILES: CC1=CC=CC=C1CNC(=O)C2=CN=CC(=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H17ClN2O/c1-14-4-2-3-5-16(14)13-23-20(24)18-10-17(11-22-12-18)15-6-8-19(21)9-7-15/h2-12H,13H2,1H3,(H,23,24)
InChIKey: MLDMXXWILKZITA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.8 (SCN10A)	TT90XZ8	SCNAA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated sodium channel alpha Nav1.8 (SCN10A)	DTT	SCN10A	9.89E-01	-0.16	-0.31

Molecular Expression Atlas (MEA)

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References

1	Subtype-selective Na(v)1.8 sodium channel blockers: identification of potent, orally active nicotinamide derivatives. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6812-5.