Standard InChI: InChI=1S/C22H18ClN5O2S/c1-27-11-17(16-9-15(30-2)6-7-19(16)27)18-10-20(24-22-25-21(29)12-31-22)28(26-18)14-5-3-4-13(23)8-14/h3-11H,12H2,1-2H3,(H,24,25,29)
Standard InChI Key: XZSKFJUZGDYTEC-UHFFFAOYSA-N
Associated Targets(Human)
BEAS-2B 690 Activities
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A549 127892 Activities
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SK-MEL-28 48833 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
B16-F10 4610 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: 451.94
Molecular Weight (Monoisotopic): 451.0870
AlogP: 4.54
#Rotatable Bonds: 4
Polar Surface Area: 73.44
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 0.84
CX LogP: 4.76
CX LogD: 4.54
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.49
Np Likeness Score: -1.35
References
1.Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N.. (2023) Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors., 14 (3):[PMID:36970141][10.1039/d2md00442a]
