AS101   

GtoPdb Ligand ID: 437

Synonyms: ammonium tri-chloro(dioxoethylene-O,O'-)tellurate [4] | AS 101 | AS-101 [4]
Compound class: Synthetic organic
Comment: AS101 has shown anti-inflammatory effects in vitro and in vivo [1,3-5,7]. It inhibits the proteolytic activity of caspase 1 (a.k.a. IL-1β converting enzyme), inhibits IL-10 synthesis and potentiates IL-1α, IL-2 and TNFα release.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 141.3
Molecular weight 525.23
XLogP 3.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2=NC(=c3cc([nH]n3C)OC(=O)CNc3ccc(c(c3)OC)OC)N=c2c(=O)n(c1=O)CCC
Isomeric SMILES CCCn1c2=N/C(=c\3/cc([nH]n3C)OC(=O)CNc3ccc(c(c3)OC)OC)/N=c2c(=O)n(c1=O)CCC
InChI InChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26,29H,6-7,10-11,14H2,1-5H3/b22-16-
InChI Key OZNDSRMQISJHIZ-JWGURIENSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]acetate
Synonyms
ammonium tri-chloro(dioxoethylene-O,O'-)tellurate [4] | AS 101 | AS-101 [4]
Database Links
GtoPdb PubChem SID 135649959
PubChem CID 11260998
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