2-((4-(Piperidin-1-yl)-3-(p-tolylcarbamoyl)phenyl)carbamoyl)terephthalic acid

ID: ALA3747533

Chembl Id: CHEMBL3747533

PubChem CID: 127038941

Max Phase: Preclinical

Molecular Formula: C28H27N3O6

Molecular Weight: 501.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(NC(=O)c3cc(C(=O)O)ccc3C(=O)O)ccc2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C28H27N3O6/c1-17-5-8-19(9-6-17)29-26(33)23-16-20(10-12-24(23)31-13-3-2-4-14-31)30-25(32)22-15-18(27(34)35)7-11-21(22)28(36)37/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,33)(H,30,32)(H,34,35)(H,36,37)

Standard InChI Key:  ZRWCLARETOMJTA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3747533

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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

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: 501.54Molecular Weight (Monoisotopic): 501.1900AlogP: 4.89#Rotatable Bonds: 7
Polar Surface Area: 136.04Molecular Species: ACIDHBA: 5HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.40CX Basic pKa: 3.82CX LogP: 3.21CX LogD: -1.64
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.36Np Likeness Score: -0.99

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