7-(5-(2,2-dimethylazetidin-1-ylsulfonyl)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

ID: ALA2205772

Chembl Id: CHEMBL2205772

PubChem CID: 71454160

Max Phase: Preclinical

Molecular Formula: C16H18N6O2S

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCN1S(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1

Standard InChI:  InChI=1S/C16H18N6O2S/c1-16(2)4-6-22(16)25(23,24)13-7-12(9-18-10-13)11-3-5-21-14(8-11)19-15(17)20-21/h3,5,7-10H,4,6H2,1-2H3,(H2,17,20)

Standard InChI Key:  IUFIBKUHDBFWOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2205772

   7-[5-(2,2-Dimethylazetidin-1-yl)sulfonylpyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

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: 358.43

Molecular Weight (Monoisotopic): 358.1212

AlogP: 1.55

#Rotatable Bonds: 3

Polar Surface Area: 106.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.64

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.35

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