PSB-10   

GtoPdb Ligand ID: 5619

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.97
Molecular weight 397.03
XLogP 5.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCC1N=c2n(C1)c(=O)n(c1c2[nH]c(n1)c1cc(Cl)cc(c1Cl)Cl)C
Isomeric SMILES CC[C@H]1N=c2n(C1)c(=O)n(c1c2[nH]c(n1)c1cc(Cl)cc(c1Cl)Cl)C
InChI InChI=1S/C16H14Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,21,22)/t8-/m1/s1
InChI Key YYDHUJWLNPIBDS-MRVPVSSYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8R)-8-ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
Database Links
CAS Registry No. 439902-54-2 (source: SciFinder)
ChEMBL Ligand CHEMBL1562432
GtoPdb PubChem SID 178102253
PubChem CID 10318703
Search Google for chemical match using the InChIKey YYDHUJWLNPIBDS-MRVPVSSYSA-N
Search Google for chemicals with the same backbone YYDHUJWLNPIBDS
Search UniChem for chemical match using the InChIKey YYDHUJWLNPIBDS-MRVPVSSYSA-N
Search UniChem for chemicals with the same backbone YYDHUJWLNPIBDS
Wikipedia PSB-10