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

ID: ALA5195207

PubChem CID: 51353293

Max Phase: Preclinical

Molecular Formula: C24H22N2O5S

Molecular Weight: 450.52

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3/b10-9+

Standard InChI Key:  XFQIHTLSGRJKNZ-MDZDMXLPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195207

   (E)-3-[6-(4-methoxyphenyl)imidazo[2,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)-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: 450.52

Molecular Weight (Monoisotopic): 450.1249

AlogP: 4.99

#Rotatable Bonds: 8

Polar Surface Area: 71.29

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.95

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