A-119637   Click here for help

GtoPdb Ligand ID: 490

Synonyms: A 119637 | A119637
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 462.17
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1ccccc1
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1ccccc1
InChI InChI=1S/C25H26N4O3S/c1-32-21-10-6-5-9-20(21)28-14-11-27(12-15-28)13-16-29-24(30)22-19(18-7-3-2-4-8-18)17-33-23(22)26-25(29)31/h2-10,17H,11-16H2,1H3,(H,26,31)
InChI Key HLVQBOYEHQRWHG-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-phenyl-1H-thieno[3,2-e]pyrimidine-2,4-dione
Synonyms Click here for help
A 119637 | A119637
Database Links Click here for help
BindingDB Ligand 50099322
CAS Registry No. 255713-47-4 (source: Scifinder)
ChEMBL Ligand CHEMBL268758
GtoPdb PubChem SID 135649867
PubChem CID 9890547
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