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2-(4-(Decylamino)-3-(p-tolylcarbamoyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid ID: ALA3747231
Chembl Id: CHEMBL3747231
PubChem CID: 127038290
Max Phase: Preclinical
Molecular Formula: C33H37N3O5
Molecular Weight: 555.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C33H37N3O5/c1-3-4-5-6-7-8-9-10-19-34-29-18-16-25(21-28(29)30(37)35-24-14-11-22(2)12-15-24)36-31(38)26-17-13-23(33(40)41)20-27(26)32(36)39/h11-18,20-21,34H,3-10,19H2,1-2H3,(H,35,37)(H,40,41)
Standard InChI Key: UAVDYPARNFMBJJ-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: 555.68Molecular Weight (Monoisotopic): 555.2733AlogP: 7.30#Rotatable Bonds: 14Polar Surface Area: 115.81Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.51CX Basic pKa: 2.09CX LogP: 7.78CX LogD: 4.57Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.14Np Likeness Score: -1.09
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 ]