AR-C118925XX   Click here for help

GtoPdb Ligand ID: 5907

Synonyms: AR-C118925
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 166.58
Molecular weight 537.16
XLogP 6.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc2c(c1)C=Cc1c(C2c2cn(Cc3ccc(o3)C(=O)Nc3nnn[nH]3)c(=O)[nH]c2=S)ccc(c1)C
Isomeric SMILES Cc1ccc2c(c1)C=Cc1c(C2c2cn(Cc3ccc(o3)C(=O)Nc3nnn[nH]3)c(=O)[nH]c2=S)ccc(c1)C
InChI InChI=1S/C28H23N7O3S/c1-15-3-8-20-17(11-15)5-6-18-12-16(2)4-9-21(18)24(20)22-14-35(28(37)30-26(22)39)13-19-7-10-23(38-19)25(36)29-27-31-33-34-32-27/h3-12,14,24H,13H2,1-2H3,(H,30,37,39)(H2,29,31,32,33,34,36)
InChI Key PVKNPGQAFNALOI-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
5-[(5-{6,13-dimethyltricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl}-2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]-N-(1H-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide
Synonyms Click here for help
AR-C118925
Database Links Click here for help
GtoPdb PubChem SID 178102530
PubChem CID 54210200
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Tocris
AR-C 118925XX
Cat. No. 4890