N-(4-tert-Butylphenyl)-5-{[2-fluoro-4-(pentyloxy)phenyl]-sulfamoyl}-1,3-dihydro-2H-isoindole-2-carboxamide

ID: ALA3605831

Chembl Id: CHEMBL3605831

PubChem CID: 102594370

Max Phase: Preclinical

Molecular Formula: C30H36FN3O4S

Molecular Weight: 553.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1

Standard InChI:  InChI=1S/C30H36FN3O4S/c1-5-6-7-16-38-25-13-15-28(27(31)18-25)33-39(36,37)26-14-8-21-19-34(20-22(21)17-26)29(35)32-24-11-9-23(10-12-24)30(2,3)4/h8-15,17-18,33H,5-7,16,19-20H2,1-4H3,(H,32,35)

Standard InChI Key:  HCLVCLSUVTYAOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3605831

   N-(4-tert-butylphenyl)-5-[(2-fluoro-4-pentoxyphenyl)sulfamoyl]-1,3-dihydroisoindole-2-carboxamide

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: 553.70

Molecular Weight (Monoisotopic): 553.2411

AlogP: 7.04

#Rotatable Bonds: 9

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.59

CX Basic pKa: ┄

CX LogP: 6.59

CX LogD: 6.56

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.78

References

1. Busujima T, Tanaka H, Shirasaki Y, Munetomo E, Saito M, Kitano K, Minagawa T, Yoshida K, Osaki N, Sato N..  (2015)  Identification of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (29) as an orally available MGAT2 inhibitor.,  23  (17): [PMID:26210160] [10.1016/j.bmc.2015.06.065]

2.  (2015)  Nitrogen-containing condensed heterocyclic compound, 

Source

Source(2):

• Scientific Literature
• BindingDB Database