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
Associated Targets(Human)
HCC 2998 41480 Activities
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HCT-116 91556 Activities
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SK-MEL-5 47095 Activities
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IGROV-1 47897 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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CAKI-1 44928 Activities
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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
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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: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
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]
