5-Chloro-3-[1-(2,6-dimethyl-imidazo[2,1-b]thiazol-5-yl)-meth-(E)-ylidene]-1,3-dihydro-indol-2-one

ID: ALA435889

Chembl Id: CHEMBL435889

PubChem CID: 5473339

Max Phase: Preclinical

Molecular Formula: C16H12ClN3OS

Molecular Weight: 329.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(C)nc2s1

Standard InChI:  InChI=1S/C16H12ClN3OS/c1-8-7-20-14(9(2)18-16(20)22-8)6-12-11-5-10(17)3-4-13(11)19-15(12)21/h3-7H,1-2H3,(H,19,21)/b12-6+

Standard InChI Key:  IHLARSOVCHZAGF-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA435889

   (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one

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: 329.81

Molecular Weight (Monoisotopic): 329.0390

AlogP: 4.16

#Rotatable Bonds: 1

Polar Surface Area: 46.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 4.49

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.54

References

1. Andreani A, Granaiola M, Leoni A, Locatelli A, Morigi R, Rambaldi M, Garaliene V, Welsh W, Arora S, Farruggia G, Masotti L..  (2005)  Antitumor activity of new substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones and study of their effect on the cell cycle.,  48  (17): [PMID:16107161] [10.1021/jm050353e]

Source

Source(1):

• Scientific Literature