(R)-6-Amino-1'-benzyl-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)[3,4'-bipyridin]-2'(1'H)-one

ID: ALA4537507

PubChem CID: 155548579

Max Phase: Preclinical

Molecular Formula: C25H20Cl2FN3O2

Molecular Weight: 484.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

Standard InChI:  InChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30)/t15-/m1/s1

Standard InChI Key:  APPXGMLAUWCONV-OAHLLOKOSA-N

Molfile:  

 
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   31.5772   -2.1079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537507

   ---

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: 484.36

Molecular Weight (Monoisotopic): 483.0917

AlogP: 6.13

#Rotatable Bonds: 6

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 5.36

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.04

References

1. Chen W, Guo X, Zhang C, Ke D, Zhang G, Yu Y..  (2019)  Discovery of 2-aminopyridines bearing a pyridone moiety as potent ALK inhibitors to overcome the crizotinib-resistant mutants.,  183  [PMID:31569004] [10.1016/j.ejmech.2019.111734]

Source

Source(1):

• Scientific Literature