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

ID: ALA4870058

PubChem CID: 164622907

Max Phase: Preclinical

Molecular Formula: C26H27N7O4

Molecular Weight: 501.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1

Standard InChI:  InChI=1S/C26H27N7O4/c1-4-21(34)29-14-16-6-5-7-17(10-16)15-30-26-32-24(22(23(27)35)25-28-8-9-33(25)26)31-18-11-19(36-2)13-20(12-18)37-3/h4-13,31H,1,14-15H2,2-3H3,(H2,27,35)(H,29,34)(H,30,32)

Standard InChI Key:  DLHNANHYMPVDCB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   44.9166   -6.6521    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:

   

   ALA4870058

   ---

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: 501.55

Molecular Weight (Monoisotopic): 501.2125

AlogP: 3.00

#Rotatable Bonds: 11

Polar Surface Area: 144.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 5.10

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.99

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