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(4-(((3-methoxy-N-(4-phenylthiazol-2-yl)phenyl)sulfonamido)methyl)phenyl)sulfamic acid ID: ALA5271990
Chembl Id: CHEMBL5271990
Max Phase: Preclinical
Molecular Formula: C23H21N3O6S3
Molecular Weight: 531.64
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)c1
Standard InChI: InChI=1S/C23H21N3O6S3/c1-32-20-8-5-9-21(14-20)34(27,28)26(15-17-10-12-19(13-11-17)25-35(29,30)31)23-24-22(16-33-23)18-6-3-2-4-7-18/h2-14,16,25H,15H2,1H3,(H,29,30,31)
Standard InChI Key: DLTQFAVGKLFIEF-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 531.64Molecular Weight (Monoisotopic): 531.0592AlogP: 4.43#Rotatable Bonds: 9Polar Surface Area: 125.90Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: -1.77CX Basic pKa: ┄CX LogP: 2.38CX LogD: 1.74Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -1.60
References 1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S.. (2020) Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors., 28 (23.0): [PMID:32992253 ] [10.1016/j.bmc.2020.115777 ]