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N-(1-(3-chlorophenyl)ethyl)-3-(pyridin-4-yl)-1H-indazole-5-carboxamide ID: ALA3798631
Chembl Id: CHEMBL3798631
PubChem CID: 127045929
Max Phase: Preclinical
Molecular Formula: C21H17ClN4O
Molecular Weight: 376.85
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C21H17ClN4O/c1-13(15-3-2-4-17(22)11-15)24-21(27)16-5-6-19-18(12-16)20(26-25-19)14-7-9-23-10-8-14/h2-13H,1H3,(H,24,27)(H,25,26)
Standard InChI Key: ZEKIJJKMJBIZDL-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: 376.85Molecular Weight (Monoisotopic): 376.1091AlogP: 4.77#Rotatable Bonds: 4Polar Surface Area: 70.67Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.20CX Basic pKa: 3.68CX LogP: 3.93CX LogD: 3.93Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.54Np Likeness Score: -1.62
References 1. Li L, Liu F, Jin N, Tang S, Chen Z, Yang X, Ding J, Geng M, Jiang L, Huang M, Cao J.. (2016) Discovery and structure activity relationship study of novel indazole amide inhibitors for extracellular signal-regulated kinase1/2 (ERK1/2)., 26 (11): [PMID:27106711 ] [10.1016/j.bmcl.2016.04.029 ]
