2-(6-(1H-Pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)-2-methylpropanenitrile

ID: ALA4539521

Chembl Id: CHEMBL4539521

PubChem CID: 42611189

Max Phase: Preclinical

Molecular Formula: C15H13N5

Molecular Weight: 263.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)n1

Standard InChI:  InChI=1S/C15H13N5/c1-15(2,9-16)13-5-3-4-12(19-13)10-6-7-17-14-11(10)8-18-20-14/h3-8H,1-2H3,(H,17,18,20)

Standard InChI Key:  IELYDRFCDPGZGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539521

   2-(6-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)-2-methylpropanenitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 263.30

Molecular Weight (Monoisotopic): 263.1171

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 78.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.35

CX Basic pKa: 2.91

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.32

References

1. Collier PN, Twin HC, Knegtel RMA, Boyall D, Brenchley G, Davis CJ, Keily S, Mak C, Miller A, Pierard F, Settimo L, Bolton CM, Chiu P, Curnock A, Doyle E, Tanner AJ, Jimenez JM..  (2019)  Discovery of Selective, Orally Bioavailable Pyrazolopyridine Inhibitors of Protein Kinase Cθ (PKCθ) That Ameliorate Symptoms of Experimental Autoimmune Encephalomyelitis.,  10  (8): [PMID:31417666] [10.1021/acsmedchemlett.9b00134]

Source

Source(1):

• Scientific Literature