4-(tert-Butyl)-N-(7-chloro-2-(2-methylpyridin-3-yl)-1,3-dioxoisoindolin-4-yl)benzenesulfonamide

ID: ALA3800062

Chembl Id: CHEMBL3800062

PubChem CID: 118197452

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O4S

Molecular Weight: 483.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O

Standard InChI:  InChI=1S/C24H22ClN3O4S/c1-14-19(6-5-13-26-14)28-22(29)20-17(25)11-12-18(21(20)23(28)30)27-33(31,32)16-9-7-15(8-10-16)24(2,3)4/h5-13,27H,1-4H3

Standard InChI Key:  RXGOKEYFCXLXEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800062

   4-tert-butyl-N-[7-chloro-2-(2-methylpyridin-3-yl)-1,3-dioxoisoindol-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: 483.98

Molecular Weight (Monoisotopic): 483.1020

AlogP: 4.94

#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: 7.13

CX Basic pKa: 4.88

CX LogP: 4.13

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.43

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