Standard InChI: InChI=1S/C23H18N6OS/c1-2-28-13-18(17-5-3-4-6-20(17)28)19-11-21(25-23-26-22(30)14-31-23)29(27-19)16-9-7-15(12-24)8-10-16/h3-11,13H,2,14H2,1H3,(H,25,26,30)
Standard InChI Key: DBWDEVAPWXEIQV-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: 426.51
Molecular Weight (Monoisotopic): 426.1263
AlogP: 4.24
#Rotatable Bonds: 4
Polar Surface Area: 88.00
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 0.83
CX LogP: 4.53
CX LogD: 4.30
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.53
Np Likeness Score: -1.61
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]
