Standard InChI: InChI=1S/C20H14ClN5OS/c21-12-5-7-13(8-6-12)26-18(23-20-24-19(27)11-28-20)9-17(25-26)15-10-22-16-4-2-1-3-14(15)16/h1-10,22H,11H2,(H,23,24,27)
Standard InChI Key: MEWSJFGNFMLAHD-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: 407.89
Molecular Weight (Monoisotopic): 407.0608
AlogP: 4.52
#Rotatable Bonds: 3
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: 0.94
CX LogP: 4.69
CX LogD: 4.47
Aromatic Rings: 4
Heavy Atoms: 28
QED Weighted: 0.52
Np Likeness Score: -1.17
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]
