N-(4-((2-Ethyl-6-(4-hydroxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl)oxy)-3-fluorophenyl)-1-(4-fluoro-phenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

ID: ALA4277630

PubChem CID: 145986070

Max Phase: Preclinical

Molecular Formula: C32H23F2N5O4

Molecular Weight: 579.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccc(O)cc3)cnc2[nH]1

Standard InChI:  InChI=1S/C32H23F2N5O4/c1-2-27-37-28-29(24(17-35-30(28)38-27)18-5-12-22(40)13-6-18)43-26-14-9-20(16-25(26)34)36-31(41)23-4-3-15-39(32(23)42)21-10-7-19(33)8-11-21/h3-17,40H,2H2,1H3,(H,36,41)(H,35,37,38)

Standard InChI Key:  ILCNJCKMKOAWPY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4277630

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 579.56

Molecular Weight (Monoisotopic): 579.1718

AlogP: 6.37

#Rotatable Bonds: 7

Polar Surface Area: 122.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.65

CX Basic pKa: 2.73

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.33

References

1. Baladi T, Aziz J, Dufour F, Abet V, Stoven V, Radvanyi F, Poyer F, Wu TD, Guerquin-Kern JL, Bernard-Pierrot I, Garrido SM, Piguel S..  (2018)  Design, synthesis, biological evaluation and cellular imaging of imidazo[4,5-b]pyridine derivatives as potent and selective TAM inhibitors.,  26  (20): [PMID:30309671] [10.1016/j.bmc.2018.09.031]

Source

Source(1):

• Scientific Literature