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

ID: ALA189918

Chembl Id: CHEMBL189918

PubChem CID: 5473340

Max Phase: Preclinical

Molecular Formula: C18H17N3O2S

Molecular Weight: 339.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)/C(=C\c1c(C)nc3sc(C)cn13)C(=O)N2C

Standard InChI:  InChI=1S/C18H17N3O2S/c1-10-9-21-16(11(2)19-18(21)24-10)8-14-13-7-12(23-4)5-6-15(13)20(3)17(14)22/h5-9H,1-4H3/b14-8+

Standard InChI Key:  QTAGQBQWZDQICF-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA189918

   (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-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: 339.42

Molecular Weight (Monoisotopic): 339.1041

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.49

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.33

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