XIMELAGATRAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC B01AE05
UNII 49HFB70472
EPA CompTox DTXSID5049075

Structure

InChI Key ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Smiles CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChI
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H35N5O5
Molecular Weight 473.57
AlogP 1.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 146.35
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Thrombin inhibitor INHIBITOR PMC PMC
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - 2.01 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2.01 -

Target Conservation

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

Cross References

Resources Reference
ChEBI 65172
ChEMBL CHEMBL522038
DrugBank DB04898
DrugCentral 2852
FDA SRS 49HFB70472
Human Metabolome Database HMDB0015603
Guide to Pharmacology 6381
PharmGKB PA161748474
PubChem 9574101
SureChEMBL SCHEMBL4845
ZINC ZINC000012504524
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