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

ID: ALA4877887

PubChem CID: 164627084

Max Phase: Preclinical

Molecular Formula: C26H25N7O4

Molecular Weight: 499.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N7O4/c1-4-6-21(34)30-17-8-5-7-16(11-17)15-29-26-32-24(22(23(27)35)25-28-9-10-33(25)26)31-18-12-19(36-2)14-20(13-18)37-3/h5,7-14,31H,15H2,1-3H3,(H2,27,35)(H,29,32)(H,30,34)

Standard InChI Key:  DEIBRWFGIYKTLK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877887

   ---

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: 499.53

Molecular Weight (Monoisotopic): 499.1968

AlogP: 3.16

#Rotatable Bonds: 9

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: 12.19

CX Basic pKa: 5.10

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

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