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

ID: ALA3800309

Chembl Id: CHEMBL3800309

PubChem CID: 118204847

Max Phase: Preclinical

Molecular Formula: C25H25N3O4S

Molecular Weight: 463.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O

Standard InChI:  InChI=1S/C25H25N3O4S/c1-16-7-12-20(27-33(31,32)19-10-8-18(9-11-19)25(2,3)4)22-21(16)23(29)28(24(22)30)15-17-6-5-13-26-14-17/h5-14,27H,15H2,1-4H3

Standard InChI Key:  RMJCEGLNPZWTPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800309

   4-tert-butyl-N-[7-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)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: 463.56

Molecular Weight (Monoisotopic): 463.1566

AlogP: 4.28

#Rotatable Bonds: 5

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: 5.19

CX Basic pKa: 4.58

CX LogP: 3.51

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.46

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