Standard InChI: InChI=1S/C22H15BrN6OS/c1-28-11-17(16-8-14(23)4-7-19(16)28)18-9-20(25-22-26-21(30)12-31-22)29(27-18)15-5-2-13(10-24)3-6-15/h2-9,11H,12H2,1H3,(H,25,26,30)
Standard InChI Key: NVWLKLDLTLAOOV-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: 491.37
Molecular Weight (Monoisotopic): 490.0211
AlogP: 4.52
#Rotatable Bonds: 3
Polar Surface Area: 88.00
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: 0.78
CX LogP: 4.94
CX LogD: 4.71
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.46
Np Likeness Score: -1.42
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]
