Details of the Drug

General Information of Drug (ID: DM8U70E)

Drug Name

N-Butyl-N'-(4-methyl-benzoyl)-guanidine

Synonyms

CHEMBL432963; SCHEMBL4629393; BDBM50107019; 1-Butyl-2-(4-methylbenzoyl)guanidine

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)

233.31

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H19N3O
IUPAC Name: N-(N'-butylcarbamimidoyl)-4-methylbenzamide
Canonical SMILES: CCCCN=C(N)NC(=O)C1=CC=C(C=C1)C
InChI: InChI=1S/C13H19N3O/c1-3-4-9-15-13(14)16-12(17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H3,14,15,16,17)
InChIKey: ALSYKIYWLYFZIK-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 Nav1.5 (SCN5A)	TTZOVE0	SCN5A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Solution-phase, parallel synthesis and pharmacological evaluation of acylguanidine derivatives as potential sodium channel blockers. Bioorg Med Chem Lett. 2001 Dec 17;11(24):3151-5.