DX-9065a   Click here for help

GtoPdb Ligand ID: 11365

Synonyms: DX9065A
PDB Ligand
Compound class: Synthetic organic
Comment: DX-9065a is a synthetic, selective and direct inhibitor of coagulation factor Xa [1-4]. It inhibits thrombin generation and induces strong anticoagulant and antiplatelet actions in human blood.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 123.49
Molecular weight 444.22
XLogP 4.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)cc(cc2)C(=N)N
Isomeric SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)cc(cc2)C(=N)N
InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
InChI Key AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid
Synonyms Click here for help
DX9065A
Database Links Click here for help
CAS Registry No. 50612-55-8 (source: PubChem)
ChEMBL Ligand CHEMBL19902
GtoPdb PubChem SID 440816734
PubChem CID 122129
RCSB PDB Ligand DX9
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