betrixaban   

GtoPdb Ligand ID: 9602

Synonyms: Bevyxxa® | compound 11 [PMID: 19297154] | PRT-054021 | PRT054021
betrixaban is an approved drug (FDA (2017))
Compound class: Synthetic organic
Comment: Betrixaban is an orally active direct factor Xa inhibitor [1], that is an approved anti-thrombotic.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 107.41
Molecular weight 451.14
XLogP 5.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(cc1)C(=N)N(C)C
Isomeric SMILES COc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(cc1)C(=N)N(C)C
InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
InChI Key XHOLNRLADUSQLD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2017))
IUPAC Name
N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
International Nonproprietary Names
INN number INN
8950 betrixaban
Synonyms
Bevyxxa® | compound 11 [PMID: 19297154] | PRT-054021 | PRT054021
Database Links
BindingDB Ligand 50249298
CAS Registry No. 330942-05-7 (source: PubChem)
ChEMBL Ligand CHEMBL512351
DrugCentral Ligand 5241
GtoPdb PubChem SID 340590232
PubChem CID 10275777
Search Google for chemical match using the InChIKey XHOLNRLADUSQLD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XHOLNRLADUSQLD
Search PubMed clinical trials betrixaban
Search PubMed titles betrixaban
Search PubMed titles/abstracts betrixaban
Search UniChem for chemical match using the InChIKey XHOLNRLADUSQLD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XHOLNRLADUSQLD