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

ID: ALA4778527

PubChem CID: 139326550

Max Phase: Preclinical

Molecular Formula: C30H30FN5

Molecular Weight: 479.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C(C)C)CC5)cc4)ccn23)c2cc(F)ccc2n1

Standard InChI:  InChI=1S/C30H30FN5/c1-20(2)34-12-14-35(15-13-34)25-7-4-22(5-8-25)23-10-11-36-29(19-32-30(36)17-23)27-16-21(3)33-28-9-6-24(31)18-26(27)28/h4-11,16-20H,12-15H2,1-3H3

Standard InChI Key:  KNPAYODHVLRPPC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778527

   ---

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: 479.60

Molecular Weight (Monoisotopic): 479.2485

AlogP: 6.19

#Rotatable Bonds: 4

Polar Surface Area: 36.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 5.13

CX LogD: 4.07

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.50

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