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

ID: ALA4559701

Chembl Id: CHEMBL4559701

PubChem CID: 42634832

Max Phase: Preclinical

Molecular Formula: C16H14N4

Molecular Weight: 262.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1

Standard InChI:  InChI=1S/C16H14N4/c1-16(2,10-17)12-5-3-4-11(8-12)13-6-7-18-15-14(13)9-19-20-15/h3-9H,1-2H3,(H,18,19,20)

Standard InChI Key:  JXGKWKHETDHDCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559701

   2-(3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl)-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: 262.32

Molecular Weight (Monoisotopic): 262.1218

AlogP: 3.43

#Rotatable Bonds: 2

Polar Surface Area: 65.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: 1.71

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.12

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