Standard InChI: InChI=1S/C27H20ClN5OS/c28-19-9-6-10-20(13-19)33-25(29-27-30-26(34)17-35-27)14-23(31-33)22-16-32(15-18-7-2-1-3-8-18)24-12-5-4-11-21(22)24/h1-14,16H,15,17H2,(H,29,30,34)
Standard InChI Key: RYFAGLFXRLWQSM-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: 498.01
Molecular Weight (Monoisotopic): 497.1077
AlogP: 6.05
#Rotatable Bonds: 5
Polar Surface Area: 64.21
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.57
CX Basic pKa: 0.72
CX LogP: 6.64
CX LogD: 6.42
Aromatic Rings: 5
Heavy Atoms: 35
QED Weighted: 0.32
Np Likeness Score: -1.53
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]
