AR-H067637   

GtoPdb Ligand ID: 7688

Compound class: Synthetic organic
Comment: AR-H067637 is the major active metabolite of atecegatran metoxil [1]. PubChem have the non-chiral version of this compound listed with CID 10298659.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 128.74
Molecular weight 466.12
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES FC(Oc1cc(Cl)cc(c1)C(C(=O)N1CCC1C(=O)NCc1ccc(cc1)C(=N)N)O)F
Isomeric SMILES FC(Oc1cc(Cl)cc(c1)[C@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)O)F
InChI InChI=1S/C21H21ClF2N4O4/c22-14-7-13(8-15(9-14)32-21(23)24)17(29)20(31)28-6-5-16(28)19(30)27-10-11-1-3-12(4-2-11)18(25)26/h1-4,7-9,16-17,21,29H,5-6,10H2,(H3,25,26)(H,27,30)/t16-,17+/m0/s1
InChI Key QTUUCFVBSVJGOH-DLBZAZTESA-N
Classification
Compound class Synthetic organic
Prodrug atecegatran metoxil
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]azetidine-2-carboxamide
Database Links
GtoPdb PubChem SID 223366023
PubChem CID 9811290
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