5-(3-amino-6-(imidazo[1,2-a]pyridin-3-yl)-5-methylpyrazin-2-yl)-N,1-dimethyl-1H-1,2,4-triazole-3-carboxamide

ID: ALA4072637

Chembl Id: CHEMBL4072637

PubChem CID: 137639139

Max Phase: Preclinical

Molecular Formula: C17H17N9O

Molecular Weight: 363.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1

Standard InChI:  InChI=1S/C17H17N9O/c1-9-12(10-8-20-11-6-4-5-7-26(10)11)22-13(14(18)21-9)16-23-15(17(27)19-2)24-25(16)3/h4-8H,1-3H3,(H2,18,21)(H,19,27)

Standard InChI Key:  KNRONZUHGXIQLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4072637

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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: 363.39

Molecular Weight (Monoisotopic): 363.1556

AlogP: 0.84

#Rotatable Bonds: 3

Polar Surface Area: 128.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.71

CX Basic pKa: 5.28

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.52

References

1. Barlaam B, Cosulich S, Fitzek M, Germain H, Green S, Hanson LL, Harris CS, Hancox U, Hudson K, Lambert-van der Brempt C, Lamorlette M, Magnien F, Ouvry G, Page K, Ruston L, Ward L, Delouvrié B..  (2017)  Discovery of a novel aminopyrazine series as selective PI3Kα inhibitors.,  27  (13): [PMID:28526367] [10.1016/j.bmcl.2017.05.028]

Source

Source(1):

• Scientific Literature