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

ID: ALA5195269

PubChem CID: 50908741

Max Phase: Preclinical

Molecular Formula: C18H15F3N2O4S

Molecular Weight: 412.39

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3sccn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+

Standard InChI Key:  BCIBRVKRBVTPQK-SNAWJCMRSA-N

Molfile:  

 
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    2.0105   -2.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4118   -0.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5195269

   (E)-3-[6-(trifluoromethyl)imidazo[2,3]thiazol-5-yl]-1-(3,4,5trimethoxyphenyl)-2-propen-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: 412.39

Molecular Weight (Monoisotopic): 412.0705

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.08

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