N-(6'-chloro-5'-(phenylsulfonamido)-[3,3'-bipyridin]-6-yl)propionamide

ID: ALA5266749

Chembl Id: CHEMBL5266749

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O3S

Molecular Weight: 416.89

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17ClN4O3S/c1-2-18(25)23-17-9-8-13(11-21-17)14-10-16(19(20)22-12-14)24-28(26,27)15-6-4-3-5-7-15/h3-12,24H,2H2,1H3,(H,21,23,25)

Standard InChI Key:  UJBGYVCCVOFUPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266749

   ---

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: 416.89

Molecular Weight (Monoisotopic): 416.0710

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 101.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa: 3.50

CX LogP: 3.03

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.84

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