1-cyclopropyl-3-((4-(trifluoromethyl)pyridin-2-yl)oxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA4634455

Chembl Id: CHEMBL4634455

PubChem CID: 137509378

Max Phase: Preclinical

Molecular Formula: C14H11F3N6O

Molecular Weight: 336.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC1

Standard InChI:  InChI=1S/C14H11F3N6O/c15-14(16,17)7-3-4-19-9(5-7)24-13-10-11(18)20-6-21-12(10)23(22-13)8-1-2-8/h3-6,8H,1-2H2,(H2,18,20,21)

Standard InChI Key:  KWGARBYHIQLXRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4634455

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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: 336.28

Molecular Weight (Monoisotopic): 336.0946

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 91.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.30

References

1. Janetka JW, Hopper AT, Yang Z, Barks J, Dhason MS, Wang Q, Sibley LD..  (2020)  Optimizing Pyrazolopyrimidine Inhibitors of Calcium Dependent Protein Kinase 1 for Treatment of Acute and Chronic Toxoplasmosis.,  63  (11): [PMID:32420739] [10.1021/acs.jmedchem.0c00419]

Source

Source(1):

• Scientific Literature