Details of the Drug

General Information of Drug (ID: DM9EGVN)

Drug Name

Amidine compound 4

Synonyms

PMID26936077-Compound-31

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

436.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H24N4O3S
IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-3-[2-(dimethylsulfamoyl)phenyl]benzamide
Canonical SMILES: CN(C)S(=O)(=O)C1=CC=CC=C1C2=CC(=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI: InChI=1S/C23H24N4O3S/c1-27(2)31(29,30)21-9-4-3-8-20(21)18-6-5-7-19(14-18)23(28)26-15-16-10-12-17(13-11-16)22(24)25/h3-14H,15H2,1-2H3,(H3,24,25)(H,26,28)
InChIKey: PJHSDMZESVNZHU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proteinase activated receptor 2 (PAR2)	TTQR74A	PAR2_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.