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

ID: ALA4878590

PubChem CID: 155587716

Max Phase: Preclinical

Molecular Formula: C31H35N9O

Molecular Weight: 549.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(CCN6CCN(C7COC7)CC6)ccn45)ncn3)cc2)cn1

Standard InChI:  InChI=1S/C31H35N9O/c1-37-19-26(17-36-37)25-4-2-24(3-5-25)16-32-30-15-28(34-22-35-30)29-18-33-31-14-23(7-9-40(29)31)6-8-38-10-12-39(13-11-38)27-20-41-21-27/h2-5,7,9,14-15,17-19,22,27H,6,8,10-13,16,20-21H2,1H3,(H,32,34,35)

Standard InChI Key:  FGAGVPNKOYGOFR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
    3.1078  -23.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078  -23.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131  -24.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131  -22.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307  -23.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228  -23.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980  -24.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728  -23.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908  -22.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083  -21.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009  -21.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195  -20.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464  -20.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518  -20.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370  -21.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107  -20.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832  -21.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745  -21.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436  -21.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342  -21.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2537  -20.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764  -20.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879  -20.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417  -20.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727  -21.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3616  -20.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -19.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3406  -19.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221  -20.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007  -24.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924  -23.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853  -24.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817  -23.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269  -24.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321  -25.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818  -25.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930  -25.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350  -25.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311  -25.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387  -26.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509  -26.2680    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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 21 24  1  0
 26 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 38  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878590

   ---

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: 549.68

Molecular Weight (Monoisotopic): 549.2965

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 88.64

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.56

CX LogP: 2.57

CX LogD: 2.19

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.45

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