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

ID: ALA4855263

PubChem CID: 164615169

Max Phase: Preclinical

Molecular Formula: C25H25N7O4

Molecular Weight: 487.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25N7O4/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/h4-13,30H,1,14H2,2-3H3,(H2,26,34)(H,28,31)(H,29,33)

Standard InChI Key:  NRYMUWOQWWUMKP-UHFFFAOYSA-N

Molfile:  

 
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   35.0848   -7.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7928   -6.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0975   -7.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5135   -7.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8180   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5047   -5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6422   -5.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4855263

   ---

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: 487.52

Molecular Weight (Monoisotopic): 487.1968

AlogP: 3.33

#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: 12.70

CX Basic pKa: 5.10

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.11

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