2-(4-(Piperidin-1-yl)-3-(p-tolylcarbamoyl)phenyl)benzofuran-5-carboxylic acid

ID: ALA3747011

Chembl Id: CHEMBL3747011

PubChem CID: 118561130

Max Phase: Preclinical

Molecular Formula: C28H26N2O4

Molecular Weight: 454.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C28H26N2O4/c1-18-5-9-22(10-6-18)29-27(31)23-16-19(7-11-24(23)30-13-3-2-4-14-30)26-17-21-15-20(28(32)33)8-12-25(21)34-26/h5-12,15-17H,2-4,13-14H2,1H3,(H,29,31)(H,32,33)

Standard InChI Key:  ILYKTXZRZQXZKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747011

   2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.53

Molecular Weight (Monoisotopic): 454.1893

AlogP: 6.35

#Rotatable Bonds: 5

Polar Surface Area: 82.78

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: 3.30

CX LogP: 5.26

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.88

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

Source(1):

• Scientific Literature