A-123189   Click here for help

GtoPdb Ligand ID: 491

Synonyms: A 123189 | A123189
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 98.81
Molecular weight 476.19
XLogP 5.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1cccc(c1)C
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1cccc(c1)C
InChI InChI=1S/C26H28N4O3S/c1-18-6-5-7-19(16-18)20-17-34-24-23(20)25(31)30(26(32)27-24)15-12-28-10-13-29(14-11-28)21-8-3-4-9-22(21)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,27,32)
InChI Key PANBMHHKBRMYAL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1H-thieno[3,2-e]pyrimidine-2,4-dione
Synonyms Click here for help
A 123189 | A123189
Database Links Click here for help
BindingDB Ligand 50099325
CAS Registry No. 255713-53-2 (source: Scifinder)
ChEMBL Ligand CHEMBL13856
GtoPdb PubChem SID 135649868
PubChem CID 9891167
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