Standard InChI: InChI=1S/C28H22ClN5O2S/c1-36-21-11-12-25-22(13-21)23(16-33(25)15-18-5-3-2-4-6-18)24-14-26(30-28-31-27(35)17-37-28)34(32-24)20-9-7-19(29)8-10-20/h2-14,16H,15,17H2,1H3,(H,30,31,35)
Standard InChI Key: PWWHVXTVIFQHRZ-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: 528.04
Molecular Weight (Monoisotopic): 527.1183
AlogP: 6.05
#Rotatable Bonds: 6
Polar Surface Area: 73.44
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.57
CX Basic pKa: 0.76
CX LogP: 6.49
CX LogD: 6.26
Aromatic Rings: 5
Heavy Atoms: 37
QED Weighted: 0.29
Np Likeness Score: -1.34
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]
