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

ID: ALA5268761

Chembl Id: CHEMBL5268761

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3S

Molecular Weight: 430.92

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19ClN4O3S/c1-2-6-19(26)24-18-10-9-14(12-22-18)15-11-17(20(21)23-13-15)25-29(27,28)16-7-4-3-5-8-16/h3-5,7-13,25H,2,6H2,1H3,(H,22,24,26)

Standard InChI Key:  HVEQCNSUZQPKAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268761

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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: 430.92

Molecular Weight (Monoisotopic): 430.0866

AlogP: 4.34

#Rotatable Bonds: 7

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: 3.47

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.73

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