3-(5-Cyclopropylisoxazol-3-yl)-1-isopropyl-1H-pyrazolo[3,4-d]-pyrimidin-4-amine

ID: ALA3753341

Chembl Id: CHEMBL3753341

PubChem CID: 126591927

Max Phase: Preclinical

Molecular Formula: C14H16N6O

Molecular Weight: 284.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21

Standard InChI:  InChI=1S/C14H16N6O/c1-7(2)20-14-11(13(15)16-6-17-14)12(18-20)9-5-10(21-19-9)8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,15,16,17)

Standard InChI Key:  UEJXELMBDCXXAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3753341

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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: 284.32

Molecular Weight (Monoisotopic): 284.1386

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 95.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.58

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.11

References

1. Yoon H, Kwak Y, Choi S, Cho H, Kim ND, Sim T..  (2016)  A Pyrazolo[3,4-d]pyrimidin-4-amine Derivative Containing an Isoxazole Moiety Is a Selective and Potent Inhibitor of RET Gatekeeper Mutants.,  59  (1): [PMID:26652860] [10.1021/acs.jmedchem.5b01522]

Source

Source(1):

• Scientific Literature