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

ID: ALA4279970

PubChem CID: 145980994

Max Phase: Preclinical

Molecular Formula: C30H19F2N5O3

Molecular Weight: 535.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2c(-c3ccccc3)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C30H19F2N5O3/c31-19-8-11-21(12-9-19)37-14-4-7-22(30(37)39)29(38)36-20-10-13-25(24(32)15-20)40-27-23(18-5-2-1-3-6-18)16-33-28-26(27)34-17-35-28/h1-17H,(H,36,38)(H,33,34,35)

Standard InChI Key:  PZXJIXMESZPGEM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   33.6059  -21.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   37.0652  -19.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4778  -18.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4785  -19.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1870  -20.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8941  -19.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.1793  -18.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6039  -20.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7072  -21.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 31 34  1  0
  1 35  1  0
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 38 39  1  0
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 40 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4279970

   ---

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: 535.51

Molecular Weight (Monoisotopic): 535.1456

AlogP: 6.10

#Rotatable Bonds: 6

Polar Surface Area: 101.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.49

CX Basic pKa: 2.47

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.39

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