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Chemical structure of S516

GC38945

S516

Also known as [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

S516 (Compound 22) is an active metabolite of CKD-516 and a potent tubulin polymerization inhibitor with an IC50 of 4·29 μM· S516 has marked antitumor activity

ChemicalCAS1016543-77-3MW437.47FormulaC21H19N5O4S
CAS number
1016543-77-3
Molecular weight
437.47
Formula
C21H19N5O4S
Solubility
DMSO： 12·5 mg/mL (28·57 mM)
InChIKey
OJZSPKKXYGZDRQ-UHFFFAOYSA-N
Catalogue number
GC38945
Brand
GLPBIO
Computed properties PubChem CID 46929538 · XLogP 3.3 · TPSA 143 Ų · H-bond donors 1
XLogP
3.3
TPSA
143 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
31

SMILES COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4

Computed descriptors from PubChem (CID 46929538), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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