4-[7-[6-(1,7-diazaspiro[4.4]nonan-7-yl)-5-methyl-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-2-methyl-quinoline

ID: ALA4757547

PubChem CID: 139326584

Max Phase: Preclinical

Molecular Formula: C30H30N6

Molecular Weight: 474.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc3cc(-c4cnc(N5CCC6(CCCN6)C5)c(C)c4)ccn23)c2ccccc2n1

Standard InChI:  InChI=1S/C30H30N6/c1-20-14-23(17-32-29(20)35-13-10-30(19-35)9-5-11-33-30)22-8-12-36-27(18-31-28(36)16-22)25-15-21(2)34-26-7-4-3-6-24(25)26/h3-4,6-8,12,14-18,33H,5,9-11,13,19H2,1-2H3

Standard InChI Key:  IPEFWZSKBRMPLL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757547

   ---

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: 474.61

Molecular Weight (Monoisotopic): 474.2532

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 58.35

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.61

CX LogP: 4.17

CX LogD: 1.24

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.61

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