3-(3-fluoro-4-methoxy-phenyl)-N-(2-pyrrolidin-1-ylpyrimidin-4-yl)isoxazol-5-amine

ID: ALA5091887

PubChem CID: 156368994

Max Phase: Preclinical

Molecular Formula: C18H18FN5O2

Molecular Weight: 355.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Nc3ccnc(N4CCCC4)n3)on2)cc1F

Standard InChI:  InChI=1S/C18H18FN5O2/c1-25-15-5-4-12(10-13(15)19)14-11-17(26-23-14)21-16-6-7-20-18(22-16)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,21,22)

Standard InChI Key:  VCZBNTORTQIQJS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.0790   -5.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.9761   -2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9566   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6540   -4.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4866   -4.7048    0.0000 C   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
    3.2185   -3.3167    0.0000 F   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
    2.3141   -6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  2  0
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  7 12  1  0
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 21 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5091887

   ---

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: 355.37

Molecular Weight (Monoisotopic): 355.1445

AlogP: 3.62

#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: 3.75

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.98

References

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

Source

Source(1):

• Patent Bioactivity Data