6-(4-fluorophenyl)-3-methyl-2-((4-methylpiperazin-1-yl)methyl)-5-(pyridin-4-yl)imidazo[2,1-b]thiazole

ID: ALA490381

Chembl Id: CHEMBL490381

PubChem CID: 44579406

Max Phase: Preclinical

Molecular Formula: C23H24FN5S

Molecular Weight: 421.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCN(C)CC2)sc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n12

Standard InChI:  InChI=1S/C23H24FN5S/c1-16-20(15-28-13-11-27(2)12-14-28)30-23-26-21(17-3-5-19(24)6-4-17)22(29(16)23)18-7-9-25-10-8-18/h3-10H,11-15H2,1-2H3

Standard InChI Key:  SGFIYCZUUXHIBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA490381

   6-(4-Fluorophenyl)-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole

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: 421.55

Molecular Weight (Monoisotopic): 421.1736

AlogP: 4.32

#Rotatable Bonds: 4

Polar Surface Area: 36.67

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 3.44

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.58

References

1. Scribner A, Meitz S, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2008)  Synthesis and biological activity of anticoccidial agents: 5,6-diarylimidazo[2,1-b][1,3]thiazoles.,  18  (19): [PMID:18789686] [10.1016/j.bmcl.2008.08.063]

Source

Source(1):

• Scientific Literature