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N-(3-Methanesulfonyl-4-piperidin-1-yl-benzoyl)-guanidine ID: ALA62231
Chembl Id: CHEMBL62231
Cas Number: 141923-47-9
PubChem CID: 123841
Max Phase: Preclinical
Molecular Formula: C14H20N4O3S
Molecular Weight: 324.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: HOE-694 | 141923-47-9|Hoe-694|3-METHYLSULFONYL-4-PIPERIDIN-1-YLBENZOYL GUANIDINE|CHEMBL62231|N-Carbamimidoyl-3-(methylsulfonyl)-4-(piperidin-1-yl)benzamide|N-(diaminomethylidene)-3-methylsulfonyl-4-piperidin-1-ylbenzamide|SCHEMBL3906516|BDBM50471151|3-methylsulphonyl-4-piperidinobenzoyl-guanidine
Canonical SMILES: CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1
Standard InChI: InChI=1S/C14H20N4O3S/c1-22(20,21)12-9-10(13(19)17-14(15)16)5-6-11(12)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19)
Standard InChI Key: WITSYJHGEIZBQU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 324.41Molecular Weight (Monoisotopic): 324.1256AlogP: 0.49#Rotatable Bonds: 3Polar Surface Area: 118.85Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.53CX LogP: -0.05CX LogD: -0.41Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.62Np Likeness Score: -1.49
References 1. Baumgarth M, Beier N, Gericke R.. (1997) (2-Methyl-5-(methylsulfonyl)benzoyl)guanidine Na+/H+ antiporter inhibitors., 40 (13): [PMID:9207943 ] [10.1021/jm960768n ] 2. Pedersen SF, King SA, Nygaard EB, Rigor RR, Cala PM.. (2007) NHE1 inhibition by amiloride- and benzoylguanidine-type compounds. Inhibitor binding loci deduced from chimeras of NHE1 homologues with endogenous differences in inhibitor sensitivity., 282 (27): [PMID:17493937 ] [10.1074/jbc.m701637200 ]