Standard InChI: InChI=1S/C22H19N5OS/c1-2-14-7-3-6-10-19(14)27-20(24-22-25-21(28)13-29-22)11-18(26-27)16-12-23-17-9-5-4-8-15(16)17/h3-12,23H,2,13H2,1H3,(H,24,25,28)
Standard InChI Key: SGIQAELOXVQASQ-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: 401.50
Molecular Weight (Monoisotopic): 401.1310
AlogP: 4.43
#Rotatable Bonds: 4
Polar Surface Area: 75.07
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 1.02
CX LogP: 5.05
CX LogD: 4.82
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.53
Np Likeness Score: -0.90
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]
