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

ID: ALA3605819

Chembl Id: CHEMBL3605819

PubChem CID: 89939257

Max Phase: Preclinical

Molecular Formula: C25H26FN3O3S

Molecular Weight: 467.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1

Standard InChI:  InChI=1S/C25H26FN3O3S/c1-25(2,3)19-5-9-21(10-6-19)27-24(30)29-15-17-4-13-23(14-18(17)16-29)33(31,32)28-22-11-7-20(26)8-12-22/h4-14,28H,15-16H2,1-3H3,(H,27,30)

Standard InChI Key:  MKXWCSGELYEECH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3605819

   N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)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: 467.57

Molecular Weight (Monoisotopic): 467.1679

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.92

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.88

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]

Source

Source(1):

• Scientific Literature