Standard InChI: InChI=1S/C24H23N5OS/c1-3-16-9-5-7-11-20(16)29-22(25-24-26-23(30)15-31-24)13-19(27-29)18-14-28(4-2)21-12-8-6-10-17(18)21/h5-14H,3-4,15H2,1-2H3,(H,25,26,30)
Standard InChI Key: PFNZWZZNOOJOCT-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: 429.55
Molecular Weight (Monoisotopic): 429.1623
AlogP: 4.93
#Rotatable Bonds: 5
Polar Surface Area: 64.21
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 0.92
CX LogP: 5.63
CX LogD: 5.40
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.49
Np Likeness Score: -1.25
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]
