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2-(3-Chlorobenzo[b]thiophene-2-carboxamido)-4-(4-phenoxypiperidine-1-carbonyl)benzoic acid ID: ALA4556359
Chembl Id: CHEMBL4556359
PubChem CID: 155557385
Max Phase: Preclinical
Molecular Formula: C28H23ClN2O5S
Molecular Weight: 535.02
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
Standard InChI: InChI=1S/C28H23ClN2O5S/c29-24-21-8-4-5-9-23(21)37-25(24)26(32)30-22-16-17(10-11-20(22)28(34)35)27(33)31-14-12-19(13-15-31)36-18-6-2-1-3-7-18/h1-11,16,19H,12-15H2,(H,30,32)(H,34,35)
Standard InChI Key: TYXRECCTEWHJGW-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 535.02Molecular Weight (Monoisotopic): 534.1016AlogP: 6.19#Rotatable Bonds: 6Polar Surface Area: 95.94Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.22CX Basic pKa: ┄CX LogP: 5.94CX LogD: 2.49Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.31Np Likeness Score: -1.48
References 1. (2013) Neurotrypsin inhibitors,