UK-356202   Click here for help

GtoPdb Ligand ID: 6543

Synonyms: compound 13j [PMID: 15149680] [1] | UK-356,202
Compound class: Synthetic organic
Comment: Urokinase-type plasminogen activator inhibitor
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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 3
Topological polar surface area 114.59
Molecular weight 340.07
XLogP 3.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=Nc1ncc(c2c1cc(cc2)c1cccc(c1)C(=O)O)Cl)N
Isomeric SMILES NC(=Nc1ncc(c2c1cc(cc2)c1cccc(c1)C(=O)O)Cl)N
InChI InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
InChI Key UXNWIRHZMHGOCE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic acid
Synonyms Click here for help
compound 13j [PMID: 15149680] [1] | UK-356,202
Database Links Click here for help
ChEMBL Ligand CHEMBL111576
GtoPdb PubChem SID 178103157
PubChem CID 9885167
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