ID: ALA5278908

Max Phase: Preclinical

Molecular Formula: C11H12N4O

Molecular Weight: 216.24

Representations

Canonical SMILES:  COc1ncc(-c2ccc(N)nc2)cc1N

Standard InChI:  InChI=1S/C11H12N4O/c1-16-11-9(12)4-8(6-15-11)7-2-3-10(13)14-5-7/h2-6H,12H2,1H3,(H2,13,14)

Standard InChI Key:  WARBUHRMGOOYKW-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: 216.24

Molecular Weight (Monoisotopic): 216.1011

AlogP: 1.32

#Rotatable Bonds: 2

Polar Surface Area: 87.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.25

CX LogP: 0.56

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.23

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