5-(1-ethyl-1H-indazol-6-yl)-3-(5-methyloxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3719175

PubChem CID: 74220618

Max Phase: Preclinical

Molecular Formula: C19H16N6O2

Molecular Weight: 360.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ncc2ccc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)cc21

Standard InChI:  InChI=1S/C19H16N6O2/c1-3-24-16-6-12(4-5-13(16)9-21-24)15-7-17(26)25-18(23-15)14(10-22-25)19-20-8-11(2)27-19/h4-10,23H,3H2,1-2H3

Standard InChI Key:  CURQZBAZBSHDSQ-UHFFFAOYSA-N

Molfile:  

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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    3.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9067    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3719175

   5-(1-ethyl-1H-indazol-6-yl)-3-(5-methyloxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

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: 360.38

Molecular Weight (Monoisotopic): 360.1335

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 94.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.66

CX Basic pKa: 1.28

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.68

References

1.  (2014)  Heterocyclic compounds for the inhibition of pask, 

2.  (2015)  Heterocyclic compounds for the inhibition of pask, 

Source

Source(1):

• Patent Bioactivity Data