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N-hydroxy-1-((4-methoxyphenyl)sulfonyl)-4,4-dimethylazepane-2-carboxamide ID: ALA5284688
Chembl Id: CHEMBL5284688
Max Phase: Preclinical
Molecular Formula: C16H24N2O5S
Molecular Weight: 356.44
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
Standard InChI: InChI=1S/C16H24N2O5S/c1-16(2)9-4-10-18(14(11-16)15(19)17-20)24(21,22)13-7-5-12(23-3)6-8-13/h5-8,14,20H,4,9-11H2,1-3H3,(H,17,19)
Standard InChI Key: WMYJDFANEQLDGP-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: 356.44Molecular Weight (Monoisotopic): 356.1406AlogP: 1.77#Rotatable Bonds: 4Polar Surface Area: 95.94Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.71CX Basic pKa: CX LogP: 1.63CX LogD: 1.61Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.63Np Likeness Score: -0.65
References 1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379 ] [10.1016/j.ejmech.2020.112260 ]
