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

ID: ALA3605833

Chembl Id: CHEMBL3605833

PubChem CID: 118074247

Max Phase: Preclinical

Molecular Formula: C26H29FN2O2S

Molecular Weight: 452.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(CCN2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1

Standard InChI:  InChI=1S/C26H29FN2O2S/c1-26(2,3)22-7-4-19(5-8-22)14-15-29-17-20-6-13-25(16-21(20)18-29)32(30,31)28-24-11-9-23(27)10-12-24/h4-13,16,28H,14-15,17-18H2,1-3H3

Standard InChI Key:  DMFOIHXHPDSGEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3605833

   2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide

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: 452.60

Molecular Weight (Monoisotopic): 452.1934

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.95

CX Basic pKa: 6.62

CX LogP: 5.65

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.75

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