XIMELAGATRAN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: B01AE05
UNII: 49HFB70472

Structure
InChI Key ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Smile 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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Thromboembolism 3 D013923 ClinicalTrials
Atrial Fibrillation 2 D001281 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 65172
ChEMBL CHEMBL522038
DrugBank DB04898
DrugCentral 2852
EPA CompTox DTXSID5049075
FDA SRS 49HFB70472
Human Metabolome Database HMDB15603
Guide to Pharmacology 6381
PharmGKB PA161748474
PubChem 5478933
SureChEMBL SCHEMBL15908919
ZINC ZINC000012504524
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