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(R)-2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-2-phenyl-acetamide ID: ALA82827
Chembl Id: CHEMBL82827
PubChem CID: 10502537
Max Phase: Preclinical
Molecular Formula: C22H22N2O5S
Molecular Weight: 426.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)c2ccccc2)cc1
Standard InChI: InChI=1S/C22H22N2O5S/c1-29-19-12-14-20(15-13-19)30(27,28)24(16-17-8-4-2-5-9-17)21(22(25)23-26)18-10-6-3-7-11-18/h2-15,21,26H,16H2,1H3,(H,23,25)/t21-/m1/s1
Standard InChI Key: OEQIQWOICMQOSX-OAQYLSRUSA-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: 426.49Molecular Weight (Monoisotopic): 426.1249AlogP: 3.13#Rotatable Bonds: 8Polar Surface Area: 95.94Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.67CX Basic pKa: ┄CX LogP: 3.20CX LogD: 3.18Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -1.01
References 1. MacPherson LJ, Bayburt EK, Capparelli MP, Carroll BJ, Goldstein R, Justice MR, Zhu L, Hu S, Melton RA, Fryer L, Goldberg RL, Doughty JR, Spirito S, Blancuzzi V, Wilson D, O'Byrne EM, Ganu V, Parker DT.. (1997) Discovery of CGS 27023A, a non-peptidic, potent, and orally active stromelysin inhibitor that blocks cartilage degradation in rabbits., 40 (16): [PMID:9258358 ] [10.1021/jm960871c ] 2. Jeng AY, Chou M, Parker DT.. (1998) Sulfonamide-based hydroxamic acids as potent inhibitors of mouse macrophage metalloelastase., 8 (8): [PMID:9871508 ] [10.1016/s0960-894x(98)00142-5 ]