Details of the Drug

General Information of Drug (ID: DMV0QJ4)

Drug Name

Amidine compound 3

Synonyms

PMID26936077-Compound-30

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)

408.5

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H20N4O3S
IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-3-(4-sulfamoylphenyl)benzamide
Canonical SMILES: C1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)S(=O)(=O)N
InChI: InChI=1S/C21H20N4O3S/c22-20(23)16-6-4-14(5-7-16)13-25-21(26)18-3-1-2-17(12-18)15-8-10-19(11-9-15)29(24,27)28/h1-12H,13H2,(H3,22,23)(H,25,26)(H2,24,27,28)
InChIKey: TZCOUVBQGJRRJR-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.