7-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[3,2-d]pyrimidine

ID: ALA4761728

PubChem CID: 162659437

Max Phase: Preclinical

Molecular Formula: C24H22N6S

Molecular Weight: 426.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(-c3ccn4c(-c5csc6cncnc56)cnc4c3)cc2)CC1

Standard InChI:  InChI=1S/C24H22N6S/c1-28-8-10-29(11-9-28)19-4-2-17(3-5-19)18-6-7-30-21(13-26-23(30)12-18)20-15-31-22-14-25-16-27-24(20)22/h2-7,12-16H,8-11H2,1H3

Standard InChI Key:  RNVGNVPUVGTLDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4761728

   ---

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: 426.55

Molecular Weight (Monoisotopic): 426.1627

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 3.27

CX LogD: 2.66

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.51

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