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

ID: ALA4217733

Chembl Id: CHEMBL4217733

PubChem CID: 145973794

Max Phase: Preclinical

Molecular Formula: C18H15ClN4O3S

Molecular Weight: 402.86

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H15ClN4O3S/c1-12(24)22-17-8-7-13(10-20-17)14-9-16(18(19)21-11-14)23-27(25,26)15-5-3-2-4-6-15/h2-11,23H,1H3,(H,20,22,24)

Standard InChI Key:  ASXJFQBEPQZELJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217733

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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: 402.86

Molecular Weight (Monoisotopic): 402.0553

AlogP: 3.56

#Rotatable Bonds: 5

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: 2.33

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.70

References

1. Yang C, Zhang X, Wang Y, Yang Y, Liu X, Deng M, Jia Y, Ling Y, Meng LH, Zhou Y..  (2017)  Discovery of a Novel Series of 7-Azaindole Scaffold Derivatives as PI3K Inhibitors with Potent Activity.,  8  (8): [PMID:28835805] [10.1021/acsmedchemlett.7b00222]

2. 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