N-[2-(4-fluoro-1-piperidyl)pyrimidin-4-yl]-3-(4-methoxyphenyl)isoxazol-5-amine

ID: ALA5094076

PubChem CID: 156368886

Max Phase: Preclinical

Molecular Formula: C19H20FN5O2

Molecular Weight: 369.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Nc3ccnc(N4CCC(F)CC4)n3)on2)cc1

Standard InChI:  InChI=1S/C19H20FN5O2/c1-26-15-4-2-13(3-5-15)16-12-18(27-24-16)22-17-6-9-21-19(23-17)25-10-7-14(20)8-11-25/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,21,22,23)

Standard InChI Key:  YDEYSHNANNCLOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.8662   -4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -3.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   -3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2012   -4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982   -4.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5816   -3.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619   -3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3821   -4.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7589   -3.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -3.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1394   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530   -4.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696   -4.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725   -4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1500   -4.3651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -4.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -4.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -4.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 25  1  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094076

   ---

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: 369.40

Molecular Weight (Monoisotopic): 369.1601

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 76.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: 5.75

CX LogP: 3.41

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.58

References

1.  (2021)  Isoxazole derivatives targeting tacc3 as anticancer agents, 

Source

Source(1):

• Patent Bioactivity Data