Imidazo[1,2-a]pyridin-3-yl(2-(4-methylpiperazin-1-yl)-4-phenylthiazol-5-yl)methanone

ID: ALA4203183

Chembl Id: CHEMBL4203183

PubChem CID: 145978457

Max Phase: Preclinical

Molecular Formula: C22H21N5OS

Molecular Weight: 403.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc(-c3ccccc3)c(C(=O)c3cnc4ccccn34)s2)CC1

Standard InChI:  InChI=1S/C22H21N5OS/c1-25-11-13-26(14-12-25)22-24-19(16-7-3-2-4-8-16)21(29-22)20(28)17-15-23-18-9-5-6-10-27(17)18/h2-10,15H,11-14H2,1H3

Standard InChI Key:  PXQCBDWYZXPCFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203183

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.51

Molecular Weight (Monoisotopic): 403.1467

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.38

CX LogP: 3.60

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.87

References

1. Vasu KK, Digwal CS, Pandya AN, Pandya DH, Sharma JA, Patel S, Agarwal M..  (2017)  Imidazo[1,2-a]pyridines linked with thiazoles/thiophene motif through keto spacer as potential cytotoxic agents and NF-κB inhibitors.,  27  (24): [PMID:29138027] [10.1016/j.bmcl.2017.10.060]

Source

Source(1):

• Scientific Literature