Standard InChI: InChI=1S/C22H17BrClN5OS/c1-2-28-11-17(16-8-13(23)6-7-19(16)28)18-10-20(25-22-26-21(30)12-31-22)29(27-18)15-5-3-4-14(24)9-15/h3-11H,2,12H2,1H3,(H,25,26,30)
Standard InChI Key: YUVFTHLDAZEXPL-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: 514.84
Molecular Weight (Monoisotopic): 513.0026
AlogP: 5.78
#Rotatable Bonds: 4
Polar Surface Area: 64.21
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.57
CX Basic pKa: 0.79
CX LogP: 6.04
CX LogD: 5.82
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.38
Np Likeness Score: -1.66
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]
