1-(3,4-dimethoxyphenyl)-3-(6-(trifluoromethyl)imidazo[2,1-b]thiazol-5-yl)prop-2-en-1-one

ID: ALA5172124

PubChem CID: 51353472

Max Phase: Preclinical

Molecular Formula: C17H13F3N2O3S

Molecular Weight: 382.36

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2c(C(F)(F)F)nc3sccn23)cc1OC

Standard InChI:  InChI=1S/C17H13F3N2O3S/c1-24-13-6-3-10(9-14(13)25-2)12(23)5-4-11-15(17(18,19)20)21-16-22(11)7-8-26-16/h3-9H,1-2H3/b5-4+

Standard InChI Key:  YFHAPMJANPJPAS-SNAWJCMRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5172124

   (E)-1-(3,4-dimethoxyphenyl)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.36

Molecular Weight (Monoisotopic): 382.0599

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.34

References

1. Sbenati RM, Semreen MH, Semreen AM, Shehata MK, Alsaghir FM, El-Gamal MI..  (2021)  Evaluation of imidazo[2,1-b]thiazole-based anticancer agents in one decade (2011-2020): Current status and future prospects.,  29  [PMID:33316752] [10.1016/j.bmc.2020.115897]

Source

Source(1):

• Scientific Literature