7-((3,5-Dimethoxyphenyl)amino)-5-((3-propionamidobenzyl)amino)imidazo[1,2-c]pyrimidine-8-carboxamide

ID: ALA4849832

PubChem CID: 164610552

Max Phase: Preclinical

Molecular Formula: C25H27N7O4

Molecular Weight: 489.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1

Standard InChI:  InChI=1S/C25H27N7O4/c1-4-20(33)29-16-7-5-6-15(10-16)14-28-25-31-23(21(22(26)34)24-27-8-9-32(24)25)30-17-11-18(35-2)13-19(12-17)36-3/h5-13,30H,4,14H2,1-3H3,(H2,26,34)(H,28,31)(H,29,33)

Standard InChI Key:  GKMDWGVWNNSGTH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.1337   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8458   -4.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5578   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8458   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5548   -3.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4181   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4156   -2.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7048   -3.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8551   -7.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8592   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9926   -7.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9934   -8.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9856   -6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6993   -7.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4146   -6.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8406   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8439   -6.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2696   -5.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 12 27  2  0
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 31 12  1  0
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 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849832

   ---

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: 489.54

Molecular Weight (Monoisotopic): 489.2125

AlogP: 3.55

#Rotatable Bonds: 10

Polar Surface Area: 144.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.69

CX Basic pKa: 5.10

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.36

References

1. Rao D, Li H, Ren X, Sun Y, Wen C, Zheng M, Huang H, Tang W, Xu S..  (2021)  Discovery of a potent, selective, and covalent ZAP-70 kinase inhibitor.,  219  [PMID:33845236] [10.1016/j.ejmech.2021.113393]

Source

Source(1):

• Scientific Literature