N-(4-(2-methoxyethoxy)phenyl)-5-(6-(methylamino)pyrazin-2-yl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA4531769

PubChem CID: 155546265

Max Phase: Preclinical

Molecular Formula: C26H25N7O3

Molecular Weight: 483.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cncc(-c2c[nH]c3nc(Nc4ccc(OCCOC)cc4)nc(Oc4ccccc4)c23)n1

Standard InChI:  InChI=1S/C26H25N7O3/c1-27-22-16-28-15-21(31-22)20-14-29-24-23(20)25(36-19-6-4-3-5-7-19)33-26(32-24)30-17-8-10-18(11-9-17)35-13-12-34-2/h3-11,14-16H,12-13H2,1-2H3,(H,27,31)(H2,29,30,32,33)

Standard InChI Key:  ASDAIMAMFBTJEF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.6244   -9.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3324  -10.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3306   -8.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0393   -8.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0441   -9.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0798  -10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5348  -11.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7913  -12.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5924  -12.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8771  -10.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9374  -11.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1971  -12.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0880  -10.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3796   -9.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6726  -10.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9642   -9.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531769

   ---

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: 483.53

Molecular Weight (Monoisotopic): 483.2019

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 119.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.86

CX Basic pKa: 4.21

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.01

References

1. Tang G, Liu L, Wang X, Pan Z..  (2019)  Discovery of 7H-pyrrolo[2,3-d]pyrimidine derivatives as selective covalent irreversible inhibitors of interleukin-2-inducible T-cell kinase (Itk).,  173  [PMID:30999237] [10.1016/j.ejmech.2019.03.055]

Source

Source(1):

• Scientific Literature