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5-(4-chlorophenyl)-N-isopropyl-N-(4-(piperazin-1-yl)phenyl)furan-2-carboxamide ID: ALA2017461
Chembl Id: CHEMBL2017461
PubChem CID: 70685388
Max Phase: Preclinical
Molecular Formula: C24H26ClN3O2
Molecular Weight: 423.94
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)N(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1
Standard InChI: InChI=1S/C24H26ClN3O2/c1-17(2)28(21-9-7-20(8-10-21)27-15-13-26-14-16-27)24(29)23-12-11-22(30-23)18-3-5-19(25)6-4-18/h3-12,17,26H,13-16H2,1-2H3
Standard InChI Key: YFRABOFOMDNCOG-UHFFFAOYSA-N
Associated Targets(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: 423.94Molecular Weight (Monoisotopic): 423.1714AlogP: 5.06#Rotatable Bonds: 5Polar Surface Area: 48.72Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 8.88CX LogP: 4.51CX LogD: 3.02Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: -1.46
References 1. Huang X, Shipps GW, Cheng CC, Spacciapoli P, Zhang X, McCoy MA, Wyss DF, Yang X, Achab A, Soucy K, Montavon DK, Murphy DM, Whitehurst CE.. (2011) Discovery and Hit-to-Lead Optimization of Non-ATP Competitive MK2 (MAPKAPK2) Inhibitors., 2 (8): [PMID:24900358 ] [10.1021/ml200113y ]