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

ID: ALA4879080

PubChem CID: 164626426

Max Phase: Preclinical

Molecular Formula: C26H27N7O4

Molecular Weight: 501.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H27N7O4/c1-15(2)25(35)31-17-7-5-6-16(10-17)14-29-26-32-23(21(22(27)34)24-28-8-9-33(24)26)30-18-11-19(36-3)13-20(12-18)37-4/h5-13,30H,1,14H2,2-4H3,(H2,27,34)(H,29,32)(H,31,35)

Standard InChI Key:  YOFSPSGFCAGSSP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879080

   ---

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: 3.72

#Rotatable Bonds: 10

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: 12.70

CX Basic pKa: 5.10

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.10

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