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

ID: ALA3800351

Chembl Id: CHEMBL3800351

PubChem CID: 118197543

Max Phase: Preclinical

Molecular Formula: C25H24ClN3O4S

Molecular Weight: 498.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(CCc2cccnc2)C3=O)cc1

Standard InChI:  InChI=1S/C25H24ClN3O4S/c1-25(2,3)17-6-8-18(9-7-17)34(32,33)28-20-11-10-19(26)21-22(20)24(31)29(23(21)30)14-12-16-5-4-13-27-15-16/h4-11,13,15,28H,12,14H2,1-3H3

Standard InChI Key:  GFSNBOJIVAEWJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800351

   4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-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: 498.00

Molecular Weight (Monoisotopic): 497.1176

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 96.44

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.59

CX Basic pKa: 5.19

CX LogP: 3.81

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.53

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