N-(2-((1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl)-3-(4-methoxyphenyl)isoxazol-5-amine

ID: ALA5089424

PubChem CID: 156380046

Max Phase: Preclinical

Molecular Formula: C19H19N5O3

Molecular Weight: 365.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Nc3ccnc(N4C[C@@H]5C[C@H]4CO5)n3)on2)cc1

Standard InChI:  InChI=1S/C19H19N5O3/c1-25-14-4-2-12(3-5-14)16-9-18(27-23-16)21-17-6-7-20-19(22-17)24-10-15-8-13(24)11-26-15/h2-7,9,13,15H,8,10-11H2,1H3,(H,20,21,22)/t13-,15-/m0/s1

Standard InChI Key:  BBWWUWITSYISPZ-ZFWWWQNUSA-N

Molfile:  

 
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    7.9549   -3.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -4.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2158   -4.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5926   -3.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1761   -3.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   -4.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6891   -5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -4.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -4.5219    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:

   

   ALA5089424

   ---

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: 365.39

Molecular Weight (Monoisotopic): 365.1488

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 85.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.62

CX Basic pKa: 5.67

CX LogP: 2.99

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.88

References

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

Source

Source(1):

• Patent Bioactivity Data