(E)-7-((3,5-Dimethoxyphenyl)amino)-5-((3-(4-(dimethylamino)but-2-enamido)benzyl)amino)imidazo[1,2-c]pyrimidine-8-carboxamide

ID: ALA4858740

PubChem CID: 164615344

Max Phase: Preclinical

Molecular Formula: C28H32N8O4

Molecular Weight: 544.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2nc(NCc3cccc(NC(=O)/C=C/CN(C)C)c3)n3ccnc3c2C(N)=O)cc(OC)c1

Standard InChI:  InChI=1S/C28H32N8O4/c1-35(2)11-6-9-23(37)32-19-8-5-7-18(13-19)17-31-28-34-26(24(25(29)38)27-30-10-12-36(27)28)33-20-14-21(39-3)16-22(15-20)40-4/h5-10,12-16,33H,11,17H2,1-4H3,(H2,29,38)(H,31,34)(H,32,37)/b9-6+

Standard InChI Key:  YKGCSUVCFWPKEA-RMKNXTFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858740

   ---

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: 544.62

Molecular Weight (Monoisotopic): 544.2547

AlogP: 3.26

#Rotatable Bonds: 12

Polar Surface Area: 148.14

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.70

CX Basic pKa: 8.81

CX LogP: 3.12

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

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