AZ12971554   Click here for help

GtoPdb Ligand ID: 7727

Synonyms: AZ 12971554 | AZ-12971554
Compound class: Synthetic organic
Comment: This structure was drawn from [2]. AZ12971554 is an investigational direct thrombin inhibitor. Direct thrombin inhibitors are considered to exhibit improved clinical properties compared to the historically used anticoagulant warfarin.
This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 125.08
Molecular weight 457.11
XLogP 2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC=NN1C(=O)C(c1ccc(cc1)F)O)NCc1cc(Cl)ccc1n1cnnn1
Isomeric SMILES O=C([C@@H]1CC=NN1C(=O)[C@@H](c1ccc(cc1)F)O)NCc1cc(Cl)ccc1n1cnnn1
InChI InChI=1S/C20H17ClFN7O3/c21-14-3-6-16(28-11-24-26-27-28)13(9-14)10-23-19(31)17-7-8-25-29(17)20(32)18(30)12-1-4-15(22)5-2-12/h1-6,8-9,11,17-18,30H,7,10H2,(H,23,31)/t17-,18+/m0/s1
InChI Key GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug AZD8165
IUPAC Name Click here for help
(5S)-N-{[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-4,5-dihydro-1H-pyrazole-5-carboxamide
Synonyms Click here for help
AZ 12971554 | AZ-12971554
Database Links Click here for help
GtoPdb PubChem SID 223366060
PubChem CID 44537923
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