JTV-803   Click here for help

GtoPdb Ligand ID: 11364

Synonyms: JTV803
Compound class: Synthetic organic
Comment: JTV-803 is a small molecule, selective and direct inhibitor of Factor Xa [2]. It inhibits thrombus formation in in vivo models [1,3]. It is generally used as the mesylate salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 115.77
Molecular weight 409.21
XLogP 2.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)N1CCc2c(C1)cc(cc2)OCC1(CCN(CC1)c1ccncc1)C(=O)O
Isomeric SMILES NC(=N)N1CCc2c(C1)cc(cc2)OCC1(CCN(CC1)c1ccncc1)C(=O)O
InChI InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
InChI Key MISBTXJXWSXZBF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
Synonyms Click here for help
JTV803
Database Links Click here for help
BindingDB Ligand 50157335
CAS Registry No. 247131-06-2 (source: PubChem)
ChEMBL Ligand CHEMBL1182177
GtoPdb PubChem SID 440816733
PubChem CID 9844392
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