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2-(N-(4-(2,3-Dioxoindolin-1-yl)butyl)sulfamoyl)benzoic acid ID: ALA3322505
Chembl Id: CHEMBL3322505
PubChem CID: 118710193
Max Phase: Preclinical
Molecular Formula: C19H18N2O6S
Molecular Weight: 402.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C(=O)N(CCCCNS(=O)(=O)c2ccccc2C(=O)O)c2ccccc21
Standard InChI: InChI=1S/C19H18N2O6S/c22-17-13-7-1-3-9-15(13)21(18(17)23)12-6-5-11-20-28(26,27)16-10-4-2-8-14(16)19(24)25/h1-4,7-10,20H,5-6,11-12H2,(H,24,25)
Standard InChI Key: AAIOGEOORVSWNA-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: 402.43Molecular Weight (Monoisotopic): 402.0886AlogP: 1.67#Rotatable Bonds: 8Polar Surface Area: 120.85Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.17CX Basic pKa: ┄CX LogP: 1.68CX LogD: -1.84Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.51Np Likeness Score: -1.13
References 1. Patil R, Fells JI, Szabó E, Lim KG, Norman DD, Balogh A, Patil S, Strobos J, Miller DD, Tigyi GJ.. (2014) Design and synthesis of sulfamoyl benzoic acid analogues with subnanomolar agonist activity specific to the LPA2 receptor., 57 (16): [PMID:25100502 ] [10.1021/jm5007116 ]