N-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-6-(7-((1-methylazetidin-3-yl)methoxy)imidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine

ID: ALA4871511

PubChem CID: 155587755

Max Phase: Preclinical

Molecular Formula: C27H28N8O

Molecular Weight: 480.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC(COc2ccn3c(-c4cc(NCc5ccc(-c6cnn(C)c6)cc5)ncn4)cnc3c2)C1

Standard InChI:  InChI=1S/C27H28N8O/c1-33-14-20(15-33)17-36-23-7-8-35-25(13-29-27(35)9-23)24-10-26(31-18-30-24)28-11-19-3-5-21(6-4-19)22-12-32-34(2)16-22/h3-10,12-13,16,18,20H,11,14-15,17H2,1-2H3,(H,28,30,31)

Standard InChI Key:  DYMGRNVMAGSZDA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   28.9319  -13.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9319  -14.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6372  -15.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6372  -13.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3548  -13.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3469  -14.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1221  -14.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5968  -14.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1149  -13.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2248  -15.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5165  -14.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3324  -12.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1250  -12.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3435  -11.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7705  -11.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9759  -11.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7611  -12.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1348  -11.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7073  -12.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4986  -11.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0677  -12.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8583  -12.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0777  -11.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5005  -10.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7120  -11.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8658  -11.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4968  -11.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1856  -11.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9804  -10.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1647  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9462  -11.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8093  -15.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0239  -14.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8135  -15.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6032  -15.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1064  -16.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 23 26  1  0
 28 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 32  1  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871511

   ---

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: 480.58

Molecular Weight (Monoisotopic): 480.2386

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 85.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 2.40

CX LogD: 1.82

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.44

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