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2-(4-(Piperidin-1-yl)-3-(p-tolylcarbamoyl)phenyl)-2H-indazole-5-carboxylic acid ID: ALA3747367
Chembl Id: CHEMBL3747367
PubChem CID: 118561137
Max Phase: Preclinical
Molecular Formula: C27H26N4O3
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(NC(=O)c2cc(-n3cc4cc(C(=O)O)ccc4n3)ccc2N2CCCCC2)cc1
Standard InChI: InChI=1S/C27H26N4O3/c1-18-5-8-21(9-6-18)28-26(32)23-16-22(10-12-25(23)30-13-3-2-4-14-30)31-17-20-15-19(27(33)34)7-11-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34)
Standard InChI Key: OLBVYPXSTUGLLJ-UHFFFAOYSA-N
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: 454.53Molecular Weight (Monoisotopic): 454.2005AlogP: 5.27#Rotatable Bonds: 5Polar Surface Area: 87.46Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.62CX Basic pKa: 5.20CX LogP: 3.99CX LogD: 2.35Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.43Np Likeness Score: -1.55
References 1. Caraballo R, Larsson M, Nilsson SK, Ericsson M, Qian W, Nguyen Tran NP, Kindahl T, Svensson R, Saar V, Artursson P, Olivecrona G, Enquist PA, Elofsson M.. (2015) Structure-activity relationships for lipoprotein lipase agonists that lower plasma triglycerides in vivo., 103 [PMID:26355531 ] [10.1016/j.ejmech.2015.08.058 ]