BW-A1433   Click here for help

GtoPdb Ligand ID: 443

Synonyms: BWA1433
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.98
Molecular weight 382.16
XLogP 4.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)C=CC(=O)O
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)/C=C/C(=O)O
InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
InChI Key UGCOFEOEBHUEHA-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
Synonyms Click here for help
BWA1433
Database Links Click here for help
BindingDB Ligand 50037440
CAS Registry No. 106465-45-6 (source: Scifinder)
ChEMBL Ligand CHEMBL16997
GtoPdb PubChem SID 135650042
PubChem CID 6439089
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