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

ID: ALA4848732

PubChem CID: 164616090

Max Phase: Preclinical

Molecular Formula: C27H30ClN9O2

Molecular Weight: 548.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(NCc4cccc(NC(=O)CCl)c4)n4ccnc4c3C(N)=O)cc2)CC1

Standard InChI:  InChI=1S/C27H30ClN9O2/c1-35-11-13-36(14-12-35)21-7-5-19(6-8-21)33-25-23(24(29)39)26-30-9-10-37(26)27(34-25)31-17-18-3-2-4-20(15-18)32-22(38)16-28/h2-10,15,33H,11-14,16-17H2,1H3,(H2,29,39)(H,31,34)(H,32,38)

Standard InChI Key:  VXZIYDVVANEHDA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4848732

   ---

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: 548.05

Molecular Weight (Monoisotopic): 547.2211

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 132.92

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: 7.97

CX LogP: 3.36

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.61

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