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2-(4-(Hexylamino)-3-(p-tolylcarbamoyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid ID: ALA3745759
Chembl Id: CHEMBL3745759
PubChem CID: 127038289
Max Phase: Preclinical
Molecular Formula: C29H29N3O5
Molecular Weight: 499.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C29H29N3O5/c1-3-4-5-6-15-30-25-14-12-21(17-24(25)26(33)31-20-10-7-18(2)8-11-20)32-27(34)22-13-9-19(29(36)37)16-23(22)28(32)35/h7-14,16-17,30H,3-6,15H2,1-2H3,(H,31,33)(H,36,37)
Standard InChI Key: XQIOQBQIUPCLAR-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: 499.57Molecular Weight (Monoisotopic): 499.2107AlogP: 5.74#Rotatable Bonds: 10Polar Surface Area: 115.81Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.52CX Basic pKa: 2.25CX LogP: 5.98CX LogD: 2.80Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.24Np Likeness Score: -1.21
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 ]