AZ12971554   

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.
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
Prodrug AZD8165
IUPAC Name
(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
AZ 12971554 | AZ-12971554
Database Links
GtoPdb PubChem SID 223366060
PubChem CID 44537923
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