Details of the Drug

General Information of Drug (ID: DM91463)

Drug Name

N-(5-Methanesulfonyl-2-methyl-benzoyl)-guanidine

Synonyms

CHEMBL539413; SCHEMBL7125185

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)

255.3

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H13N3O3S
IUPAC Name: N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N=C(N)N
InChI: InChI=1S/C10H13N3O3S/c1-6-3-4-7(17(2,15)16)5-8(6)9(14)13-10(11)12/h3-5H,1-2H3,(H4,11,12,13,14)
InChIKey: SSLQVRLYNHXNIS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium/hydrogen exchanger 1 (SLC9A1)	TTGSEFH	SL9A1_HUMAN	Inhibitor	[1]
Sodium/hydrogen exchanger 3 (SLC9A3)	TTFZVPO	SL9A3_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
Sodium/hydrogen exchanger 3 (SLC9A3)	DTT	SLC9A3	6.83E-01	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	(2-Methyl-5-(methylsulfonyl)benzoyl)guanidine Na+/H+ antiporter inhibitors. J Med Chem. 1997 Jun 20;40(13):2017-34.