Standard InChI: InChI=1S/C24H22BrN5OS/c1-3-15-7-5-6-8-20(15)30-22(26-24-27-23(31)14-32-24)12-19(28-30)18-13-29(4-2)21-10-9-16(25)11-17(18)21/h5-13H,3-4,14H2,1-2H3,(H,26,27,31)
Standard InChI Key: NVMGMWLXZOMZPR-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: 508.45
Molecular Weight (Monoisotopic): 507.0728
AlogP: 5.69
#Rotatable Bonds: 5
Polar Surface Area: 64.21
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.57
CX Basic pKa: 0.83
CX LogP: 6.40
CX LogD: 6.17
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.38
Np Likeness Score: -1.29
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]
