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1,3-Dioxo-2-(4-(propylamino)-3-(p-tolylcarbamoyl)phenyl)isoindoline-5-carboxylic acid ID: ALA3746592
Chembl Id: CHEMBL3746592
PubChem CID: 118569667
Max Phase: Preclinical
Molecular Formula: C26H23N3O5
Molecular Weight: 457.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C26H23N3O5/c1-3-12-27-22-11-9-18(14-21(22)23(30)28-17-7-4-15(2)5-8-17)29-24(31)19-10-6-16(26(33)34)13-20(19)25(29)32/h4-11,13-14,27H,3,12H2,1-2H3,(H,28,30)(H,33,34)
Standard InChI Key: OCIOZPZCEKRHIF-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: 457.49Molecular Weight (Monoisotopic): 457.1638AlogP: 4.57#Rotatable Bonds: 7Polar Surface Area: 115.81Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.51CX Basic pKa: 2.16CX LogP: 4.66CX LogD: 1.46Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -1.42
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 ]