6-fluoro-2-methyl-4-[7-[6-[(1-methyl-4-piperidyl)oxy]-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]quinoline

ID: ALA4756639

PubChem CID: 139326870

Max Phase: Preclinical

Molecular Formula: C28H26FN5O

Molecular Weight: 467.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc3cc(-c4ccc(OC5CCN(C)CC5)nc4)ccn23)c2cc(F)ccc2n1

Standard InChI:  InChI=1S/C28H26FN5O/c1-18-13-24(23-15-21(29)4-5-25(23)32-18)26-17-30-27-14-19(7-12-34(26)27)20-3-6-28(31-16-20)35-22-8-10-33(2)11-9-22/h3-7,12-17,22H,8-11H2,1-2H3

Standard InChI Key:  CWPFWCHASPMSDN-UHFFFAOYSA-N

Molfile:  

 
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   28.3235  -14.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4756639

   ---

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: 467.55

Molecular Weight (Monoisotopic): 467.2121

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.38

CX LogP: 3.65

CX LogD: 2.62

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.28

References

1. Engers DW,Bollinger SR,Felts AS,Vadukoot AK,Williams CH,Blobaum AL,Lindsley CW,Hong CC,Hopkins CR.  (2020)  Discovery, synthesis and characterization of a series of 7-aryl-imidazo[1,2-a]pyridine-3-ylquinolines as activin-like kinase (ALK) inhibitors.,  30  (18): [PMID:32750526] [10.1016/j.bmcl.2020.127418]

Source

Source(1):

• Scientific Literature