Standard InChI: InChI=1S/C29H25N5OS/c1-2-21-12-6-8-14-25(21)34-27(30-29-31-28(35)19-36-29)16-24(32-34)23-18-33(17-20-10-4-3-5-11-20)26-15-9-7-13-22(23)26/h3-16,18H,2,17,19H2,1H3,(H,30,31,35)
Standard InChI Key: JLIPYOZXPUWWJS-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: 491.62
Molecular Weight (Monoisotopic): 491.1780
AlogP: 5.96
#Rotatable Bonds: 6
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: 0.73
CX LogP: 7.00
CX LogD: 6.77
Aromatic Rings: 5
Heavy Atoms: 36
QED Weighted: 0.32
Np Likeness Score: -1.19
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]
