Standard InChI: InChI=1S/C23H17BrN6OS/c1-2-29-12-18(17-9-15(24)5-8-20(17)29)19-10-21(26-23-27-22(31)13-32-23)30(28-19)16-6-3-14(11-25)4-7-16/h3-10,12H,2,13H2,1H3,(H,26,27,31)
Standard InChI Key: CHGADEKCSLVHEV-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
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Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 505.40
Molecular Weight (Monoisotopic): 504.0368
AlogP: 5.00
#Rotatable Bonds: 4
Polar Surface Area: 88.00
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.57
CX Basic pKa: 0.77
CX LogP: 5.30
CX LogD: 5.07
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.42
Np Likeness Score: -1.60
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]
