Standard InChI: InChI=1S/C23H21N5O2S/c1-3-14-6-4-5-7-20(14)28-21(25-23-26-22(29)13-31-23)11-19(27-28)17-12-24-18-9-8-15(30-2)10-16(17)18/h4-12,24H,3,13H2,1-2H3,(H,25,26,29)
Standard InChI Key: PUKJNXRPGMKZGU-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: 431.52
Molecular Weight (Monoisotopic): 431.1416
AlogP: 4.44
#Rotatable Bonds: 5
Polar Surface Area: 84.30
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 0.94
CX LogP: 4.89
CX LogD: 4.67
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.49
Np Likeness Score: -0.88
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]
