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5-Bromo-2-(N-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)sulfamoyl)benzoicacid ID: ALA3322508
Chembl Id: CHEMBL3322508
PubChem CID: 118710194
Max Phase: Preclinical
Molecular Formula: C23H19BrN2O6S
Molecular Weight: 531.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cc(Br)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
Standard InChI: InChI=1S/C23H19BrN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
Standard InChI Key: CGMFLYNZHMMUAI-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: 531.38Molecular Weight (Monoisotopic): 530.0147AlogP: 3.66#Rotatable Bonds: 8Polar Surface Area: 120.85Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.00CX Basic pKa: ┄CX LogP: 3.54CX LogD: 0.02Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.34Np Likeness Score: -1.12
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 ]