P552-02   

GtoPdb Ligand ID: 4280

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 12
Topological polar surface area 194.99
Molecular weight 451.17
XLogP 0.82
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OCC(COc1ccc(cc1)CCCCN=C(NC(=O)c1nc(Cl)c(nc1N)N)N)O
Isomeric SMILES OCC(COc1ccc(cc1)CCCCN=C(NC(=O)c1nc(Cl)c(nc1N)N)N)O
InChI InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)
InChI Key NTRKMGDUWYBLMS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,5-diamino-6-chloro-N-(N'-{4-[4-(2,3-dihydroxypropoxy)phenyl]butyl}carbamimidoyl)pyrazine-2-carboxamide
Database Links
CAS Registry No. 587879-32-1 (source: Scifinder)
ChEMBL Ligand CHEMBL212432
GtoPdb PubChem SID 178101097
PubChem CID 10310524
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