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

ID: ALA4741939

PubChem CID: 139326708

Max Phase: Preclinical

Molecular Formula: C29H30N6

Molecular Weight: 462.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C(C)C)CC5)nc4)ccn23)c2ccccc2n1

Standard InChI:  InChI=1S/C29H30N6/c1-20(2)33-12-14-34(15-13-33)28-9-8-23(18-30-28)22-10-11-35-27(19-31-29(35)17-22)25-16-21(3)32-26-7-5-4-6-24(25)26/h4-11,16-20H,12-15H2,1-3H3

Standard InChI Key:  MIQNNSWBNZHANG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741939

   ---

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: 462.60

Molecular Weight (Monoisotopic): 462.2532

AlogP: 5.45

#Rotatable Bonds: 4

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 4.37

CX LogD: 3.62

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.52

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