DABIGATRAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII I0VM4M70GC
EPA CompTox DTXSID50175419

Structure

InChI Key YBSJFWOBGCMAKL-UHFFFAOYSA-N
Smiles Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChI
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25N7O3
Molecular Weight 471.52
AlogP 2.99
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 150.22
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Thrombin inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 1.2-10 - 4.5-50.3 -1-99
Enzyme Protease Serine protease
- 1.2-10 - 4.5-50.3 -1-99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-13.8 - 4.5-835 -1-99
Rattus norvegicus
- - - - 85.07-85.07
Sus scrofa
- - - 50 59

Target Conservation

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

Cross References

Resources Reference
ChEBI 70752
ChEMBL CHEMBL48361
DrugBank DB14726
FDA SRS I0VM4M70GC
Guide to Pharmacology 6380
PDB 4CC
SureChEMBL SCHEMBL3573
ZINC ZINC000001910616
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