N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]-3-(4-methoxyphenyl)isoxazol-5-amine

ID: ALA5091264

PubChem CID: 156380044

Max Phase: Preclinical

Molecular Formula: C18H19N5O4S

Molecular Weight: 401.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Nc3ccnc(N4CCS(=O)(=O)CC4)n3)on2)cc1

Standard InChI:  InChI=1S/C18H19N5O4S/c1-26-14-4-2-13(3-5-14)15-12-17(27-22-15)20-16-6-7-19-18(21-16)23-8-10-28(24,25)11-9-23/h2-7,12H,8-11H2,1H3,(H,19,20,21)

Standard InChI Key:  FKCWKAFUIGJYET-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.1330   -4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -3.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0251   -4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547   -4.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817   -3.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6346   -2.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677   -3.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0243   -3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3270   -4.2190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5001   -5.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   -4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4567   -4.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6297   -5.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -5.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -6.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -5.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -5.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 25  2  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5091264

   ---

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: 401.45

Molecular Weight (Monoisotopic): 401.1158

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 110.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: 5.71

CX LogP: 1.86

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.80

References

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

Source

Source(1):

• Patent Bioactivity Data