4-(tert-Butyl)-N-(7-methyl-2-(pyridin-3-yl)-1,3-dioxoisoindolin-4-yl)benzenesulfonamide

ID: ALA3799957

Chembl Id: CHEMBL3799957

PubChem CID: 118197424

Max Phase: Preclinical

Molecular Formula: C24H23N3O4S

Molecular Weight: 449.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1cccnc1)C2=O

Standard InChI:  InChI=1S/C24H23N3O4S/c1-15-7-12-19(26-32(30,31)18-10-8-16(9-11-18)24(2,3)4)21-20(15)22(28)27(23(21)29)17-6-5-13-25-14-17/h5-14,26H,1-4H3

Standard InChI Key:  RSMBWEDUZBENPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799957

   4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide

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: 449.53

Molecular Weight (Monoisotopic): 449.1409

AlogP: 4.29

#Rotatable Bonds: 4

Polar Surface Area: 96.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.23

CX Basic pKa: 4.01

CX LogP: 3.90

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.47

References

1. Kalindjian SB, Kadnur SV, Hewson CA, Venkateshappa C, Juluri S, Kristam R, Kulkarni B, Mohammed Z, Saxena R, Viswanadhan VN, Aiyar J, McVey D..  (2016)  A New Series of Orally Bioavailable Chemokine Receptor 9 (CCR9) Antagonists; Possible Agents for the Treatment of Inflammatory Bowel Disease.,  59  (7): [PMID:26987013] [10.1021/acs.jmedchem.5b01840]

Source

Source(1):

• Scientific Literature