2-(4-(Hexylamino)-3-(hexylcarbamoyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid

ID: ALA3746588

Chembl Id: CHEMBL3746588

PubChem CID: 118561153

Max Phase: Preclinical

Molecular Formula: C28H35N3O5

Molecular Weight: 493.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNC(=O)c1cc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)ccc1NCCCCCC

Standard InChI:  InChI=1S/C28H35N3O5/c1-3-5-7-9-15-29-24-14-12-20(18-23(24)25(32)30-16-10-8-6-4-2)31-26(33)21-13-11-19(28(35)36)17-22(21)27(31)34/h11-14,17-18,29H,3-10,15-16H2,1-2H3,(H,30,32)(H,35,36)

Standard InChI Key:  UNLLLULQXIPCAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746588

   2-[4-(Hexylamino)-3-(hexylcarbamoyl)phenyl]-1,3-dioxoisoindole-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: 493.60

Molecular Weight (Monoisotopic): 493.2577

AlogP: 5.49

#Rotatable Bonds: 14

Polar Surface Area: 115.81

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.54

CX Basic pKa: 2.53

CX LogP: 5.60

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.95

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