1,3-Dioxo-2-(4-(piperidin-1-yl)-3-(p-tolylcarbamoyl)phenyl)isoindoline-5-carboxylic acid

ID: ALA3746381

Chembl Id: CHEMBL3746381

Cas Number: 690689-90-8

PubChem CID: 1298638

Max Phase: Preclinical

Molecular Formula: C28H25N3O5

Molecular Weight: 483.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C28H25N3O5/c1-17-5-8-19(9-6-17)29-25(32)23-16-20(10-12-24(23)30-13-3-2-4-14-30)31-26(33)21-11-7-18(28(35)36)15-22(21)27(31)34/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,32)(H,35,36)

Standard InChI Key:  BRZAMKDHLIXUND-UHFFFAOYSA-N

Associated Targets(Human)

Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

LPL Lipoprotein lipase (268 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 483.52Molecular Weight (Monoisotopic): 483.1794AlogP: 4.74#Rotatable Bonds: 5
Polar Surface Area: 107.02Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.78CX Basic pKa: 3.18CX LogP: 4.09CX LogD: 1.42
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.51Np Likeness Score: -1.38

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]

Source