(-)(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide

ID: ALA2205766

Chembl Id: CHEMBL2205766

PubChem CID: 44557921

Max Phase: Preclinical

Molecular Formula: C15H18N6O2S

Molecular Weight: 346.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1

Standard InChI:  InChI=1S/C15H18N6O2S/c1-15(2,3)20-24(22,23)12-6-11(8-17-9-12)10-4-5-21-13(7-10)18-14(16)19-21/h4-9,20H,1-3H3,(H2,16,19)

Standard InChI Key:  IVYWKCAOPCHVMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2205766

   5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-tert-butylpyridine-3-sulfonamide

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: 346.42

Molecular Weight (Monoisotopic): 346.1212

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 115.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.37

CX Basic pKa: 2.64

CX LogP: 1.33

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.76

References

1. Sunose M, Bell K, Ellard K, Bergamini G, Neubauer G, Werner T, Ramsden N..  (2012)  Discovery of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide (CZC24758), as a potent, orally bioavailable and selective inhibitor of PI3K for the treatment of inflammatory disease.,  22  (14): [PMID:22726925] [10.1016/j.bmcl.2012.05.090]

Source

Source(1):

• Scientific Literature