ARGATROBAN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC B01AE03
UNII OCY3U280Y3

Structure

InChI Key KXNPVXPOPUZYGB-IOVMHBDKSA-N
Smiles CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChI
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H36N6O5S
Molecular Weight 508.65
AlogP 0.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 177.71
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Thrombin inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3.88-600 2.42 4-85 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 20 -
Homo sapiens
600 3.88-660 2.42 4.5-40 -
Rattus norvegicus
- - - - 82

Target Conservation

Protein: Thrombin
Description: Prothrombin
Organism : Homo sapiens
P00734 ENSG00000180210

Cross References

Resources Reference
ChEBI 94385
ChEMBL CHEMBL1166
DrugBank DB00278
DrugCentral 239
FDA SRS OCY3U280Y3
Guide to Pharmacology 6385
PubChem 92721
SureChEMBL SCHEMBL20567702
ZINC ZINC12466745
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