TPI 1361-17   Click here for help

GtoPdb Ligand ID: 1315

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 115
Molecular weight 470.26
XLogP 4.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1cccc(c1)CCN1C(CCCN=C(N)N)CN(C1=S)C(CNCc1ccccc1)C
Isomeric SMILES Fc1cccc(c1)CCN1[C@@H](CCCN=C(N)N)CN(C1=S)[C@H](CNCc1ccccc1)C
InChI InChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1
InChI Key DSJVYEAOYVHUJW-CVDCTZTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[(4S)-3-[2-(3-fluorophenyl)ethyl]-1-[(2S)-1-(phenylmethylamino)propan-2-yl]-2-sulfanylideneimidazolidin-4-yl]propyl]guanidine
Database Links Click here for help
ChEMBL Ligand CHEMBL2147477
GtoPdb PubChem SID 135651272
PubChem CID 11305934
Search Google for chemical match using the InChIKey DSJVYEAOYVHUJW-CVDCTZTESA-N
Search Google for chemicals with the same backbone DSJVYEAOYVHUJW
Search UniChem for chemical match using the InChIKey DSJVYEAOYVHUJW-CVDCTZTESA-N
Search UniChem for chemicals with the same backbone DSJVYEAOYVHUJW