N-(4-(1H-pyrazol-1-yl)benzyl)-6-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine

ID: ALA4878220

PubChem CID: 155587747

Max Phase: Preclinical

Molecular Formula: C21H17N7

Molecular Weight: 367.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccn2c(-c3cc(NCc4ccc(-n5cccn5)cc4)ncn3)cnc2c1

Standard InChI:  InChI=1S/C21H17N7/c1-2-10-27-19(14-23-21(27)4-1)18-12-20(25-15-24-18)22-13-16-5-7-17(8-6-16)28-11-3-9-26-28/h1-12,14-15H,13H2,(H,22,24,25)

Standard InChI Key:  WXYMPBAANFTNQL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.6577   -6.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630   -6.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630   -5.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -5.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480   -6.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3227   -6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582   -4.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508   -4.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0694   -3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4963   -3.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869   -4.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8607   -3.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4331   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2244   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7935   -4.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841   -4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8036   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5916   -3.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2166   -3.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7015   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8896   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
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 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878220

   ---

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: 367.42

Molecular Weight (Monoisotopic): 367.1545

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 72.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.29

CX LogP: 2.67

CX LogD: 2.66

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -2.36

References

1. Abdel-Magid AF..  (2021)  The Potential of c-KIT Kinase inhibitors in Cancer Treatment.,  12  (8.0): [PMID:34413937] [10.1021/acsmedchemlett.1c00332]

Source

Source(1):

• Scientific Literature