1,3-Dioxo-2-(4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl)isoindoline-5-carboxylic acid

ID: ALA3746865

Chembl Id: CHEMBL3746865

PubChem CID: 118561131

Max Phase: Preclinical

Molecular Formula: C28H21N5O5

Molecular Weight: 507.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NCc3cccnc3)c(C(=O)NCc3cccnc3)c1)C2=O

Standard InChI:  InChI=1S/C28H21N5O5/c34-25(32-16-18-4-2-10-30-14-18)23-12-20(6-8-24(23)31-15-17-3-1-9-29-13-17)33-26(35)21-7-5-19(28(37)38)11-22(21)27(33)36/h1-14,31H,15-16H2,(H,32,34)(H,37,38)

Standard InChI Key:  JNFVXVKOMWZTBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746865

   1,3-Dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-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: 507.51

Molecular Weight (Monoisotopic): 507.1543

AlogP: 3.52

#Rotatable Bonds: 8

Polar Surface Area: 141.59

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.45

CX Basic pKa: 5.13

CX LogP: 1.06

CX LogD: -0.69

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.33

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