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4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-2-(4-ethoxy-phenyl)-1-phenylcarbamoyl-ethyl]-amide ID: ALA59886
Chembl Id: CHEMBL59886
PubChem CID: 44303135
Max Phase: Preclinical
Molecular Formula: C27H36N2O4S
Molecular Weight: 484.66
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc(C[C@H](NC(=O)[C@]2(CS)CC[C@H](OCC)CC2)C(=O)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C27H36N2O4S/c1-3-32-22-12-10-20(11-13-22)18-24(25(30)28-21-8-6-5-7-9-21)29-26(31)27(19-34)16-14-23(15-17-27)33-4-2/h5-13,23-24,34H,3-4,14-19H2,1-2H3,(H,28,30)(H,29,31)/t23-,24-,27+/m0/s1
Standard InChI Key: RZTMVQXFONBAAD-NLJOTIRTSA-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: 484.66Molecular Weight (Monoisotopic): 484.2396AlogP: 4.65#Rotatable Bonds: 11Polar Surface Area: 76.66Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.06CX Basic pKa: ┄CX LogP: 4.78CX LogD: 4.78Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.41Np Likeness Score: -0.55
References 1. Fink CA, Carlson JE, Boehm C, McTaggart P, Qiao Y, Doughty J, Ganu V, Melton R, Goldberg R.. (1999) Design and synthesis of thiol containing inhibitors of matrix metalloproteinases., 9 (2): [PMID:10021927 ] [10.1016/s0960-894x(98)00716-1 ]