Details of the Drug

General Information of Drug (ID: DMMN8OY)

Drug Name

Amidine compound 5

Synonyms

PMID26936077-Compound-32

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)

422.5

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H22N4O3S
IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-3-(2-methyl-4-sulfamoylphenyl)benzamide
Canonical SMILES: CC1=C(C=CC(=C1)S(=O)(=O)N)C2=CC(=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI: InChI=1S/C22H22N4O3S/c1-14-11-19(30(25,28)29)9-10-20(14)17-3-2-4-18(12-17)22(27)26-13-15-5-7-16(8-6-15)21(23)24/h2-12H,13H2,1H3,(H3,23,24)(H,26,27)(H2,25,28,29)
InChIKey: QDCYPEUVWUOSBP-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.