ID: ALA5277394

Max Phase: Preclinical

Molecular Formula: C20H20ClN5O4S

Molecular Weight: 461.93

Representations

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

Standard InChI:  InChI=1S/C20H20ClN5O4S/c1-30-10-9-22-20(27)25-18-8-7-14(12-23-18)15-11-17(19(21)24-13-15)26-31(28,29)16-5-3-2-4-6-16/h2-8,11-13,26H,9-10H2,1H3,(H2,22,23,25,27)

Standard InChI Key:  ITTLOVMLDJLFJK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 461.93

Molecular Weight (Monoisotopic): 461.0925

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 122.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa: 3.33

CX LogP: 2.17

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.97

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