N-(4-methyl-3-(4-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrazol-1-yl)phenyl)-4-(morpholinomethyl)benzamide

ID: ALA4779313

PubChem CID: 162662805

Max Phase: Preclinical

Molecular Formula: C28H27N7O2

Molecular Weight: 493.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cnc3ccnn3c2)cn1

Standard InChI:  InChI=1S/C28H27N7O2/c1-20-2-7-25(32-28(36)22-5-3-21(4-6-22)17-33-10-12-37-13-11-33)14-26(20)34-18-24(16-31-34)23-15-29-27-8-9-30-35(27)19-23/h2-9,14-16,18-19H,10-13,17H2,1H3,(H,32,36)

Standard InChI Key:  IMYGEMTZBOEKDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779313

   ---

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: 493.57

Molecular Weight (Monoisotopic): 493.2226

AlogP: 3.97

#Rotatable Bonds: 6

Polar Surface Area: 89.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.60

CX LogP: 3.71

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -2.09

References

1. Hu L,Cao T,Lv Y,Ding Y,Yang L,Zhang Q,Guo M.  (2016)  Design, synthesis, and biological activity of 4-(imidazo[1,2-b]pyridazin-3-yl)-1H-pyrazol-1-yl-phenylbenzamide derivatives as BCR-ABL kinase inhibitors.,  26  (23.0): [PMID:28029512] [10.1016/j.bmcl.2016.10.007]

Source

Source(1):

• Scientific Literature