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

ID: ALA3799968

Chembl Id: CHEMBL3799968

PubChem CID: 118197490

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O4S

Molecular Weight: 469.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1

Standard InChI:  InChI=1S/C23H20ClN3O4S/c1-23(2,3)14-6-8-16(9-7-14)32(30,31)26-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-25-13-15/h4-13,26H,1-3H3

Standard InChI Key:  ZEOGVHASCNLJAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799968

   4-tert-butyl-N-(7-chloro-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: 469.95

Molecular Weight (Monoisotopic): 469.0863

AlogP: 4.63

#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: 4.01

CX LogP: 3.99

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.67

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