N-(6-chloro-6'-(3-ethylureido)-[3,3'-bipyridin]-5-yl)benzenesulfonamide

ID: ALA5285343

Chembl Id: CHEMBL5285343

Max Phase: Preclinical

Molecular Formula: C19H18ClN5O3S

Molecular Weight: 431.91

Names and Identifiers

Canonical SMILES:  CCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1

Standard InChI:  InChI=1S/C19H18ClN5O3S/c1-2-21-19(26)24-17-9-8-13(11-22-17)14-10-16(18(20)23-12-14)25-29(27,28)15-6-4-3-5-7-15/h3-12,25H,2H2,1H3,(H2,21,22,24,26)

Standard InChI Key:  DUARMIDOOMLJAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285343

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.91

Molecular Weight (Monoisotopic): 431.0819

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 113.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa: 3.33

CX LogP: 2.58

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.96

References

1. Yang C, Gong Y, Gao Y, Deng M, Liu X, Yang Y, Ling Y, Jia Y, Zhou Y..  (2023)  Design, synthesis and in vitro biological evaluation of 2-aminopyridine derivatives as novel PI3Kδ inhibitors for hematological cancer.,  82  [PMID:36706844] [10.1016/j.bmcl.2023.129152]

Source

Source(1):

• Scientific Literature