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

ID: ALA3605827

Chembl Id: CHEMBL3605827

PubChem CID: 102594369

Max Phase: Preclinical

Molecular Formula: C26H28FN3O4S

Molecular Weight: 497.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1

Standard InChI:  InChI=1S/C26H28FN3O4S/c1-26(2,3)19-6-8-20(9-7-19)28-25(31)30-15-17-5-11-22(13-18(17)16-30)35(32,33)29-24-12-10-21(34-4)14-23(24)27/h5-14,29H,15-16H2,1-4H3,(H,28,31)

Standard InChI Key:  GQLKMXITVGKKIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3605827

   N-(4-tert-butylphenyl)-5-[(2-fluoro-4-methoxyphenyl)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: 497.59

Molecular Weight (Monoisotopic): 497.1785

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.59

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.92

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