5-((3-(2-Chloroacetamido)benzyl)amino)-7-((4-morpholinophenyl)amino)imidazo[1,2-c]pyrimidine-8-carboxamide

ID: ALA4878313

PubChem CID: 164625838

Max Phase: Preclinical

Molecular Formula: C26H27ClN8O3

Molecular Weight: 535.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)nc(NCc2cccc(NC(=O)CCl)c2)n2ccnc12

Standard InChI:  InChI=1S/C26H27ClN8O3/c27-15-21(36)31-19-3-1-2-17(14-19)16-30-26-33-24(22(23(28)37)25-29-8-9-35(25)26)32-18-4-6-20(7-5-18)34-10-12-38-13-11-34/h1-9,14,32H,10-13,15-16H2,(H2,28,37)(H,30,33)(H,31,36)

Standard InChI Key:  VCWIYSPZMLFVNP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4878313

   ---

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: 535.01

Molecular Weight (Monoisotopic): 534.1895

AlogP: 3.20

#Rotatable Bonds: 9

Polar Surface Area: 138.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 5.48

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.71

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