Standard InChI: InChI=1S/C21H15BrClN5OS/c1-27-10-16(15-8-12(22)2-7-18(15)27)17-9-19(24-21-25-20(29)11-30-21)28(26-17)14-5-3-13(23)4-6-14/h2-10H,11H2,1H3,(H,24,25,29)
Standard InChI Key: DOTJAOANXGLAAC-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: 500.81
Molecular Weight (Monoisotopic): 498.9869
AlogP: 5.30
#Rotatable Bonds: 3
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: 0.80
CX LogP: 5.69
CX LogD: 5.46
Aromatic Rings: 4
Heavy Atoms: 30
QED Weighted: 0.42
Np Likeness Score: -1.33
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]
