YS121   Click here for help

GtoPdb Ligand ID: 5293

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 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 100.41
Molecular weight 407.14
XLogP 5.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCC(C(=O)O)Sc1nc(Cl)cc(n1)Nc1cccc(c1C)C
Isomeric SMILES CCCCCCC(C(=O)O)Sc1nc(Cl)cc(n1)Nc1cccc(c1C)C
InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChI Key HVJBWTVMRIOTEL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid
Database Links Click here for help
CAS Registry No. 916482-17-2
ChEMBL Ligand CHEMBL518038
GtoPdb PubChem SID 178101976
PubChem CID 24816385
Search Google for chemical match using the InChIKey HVJBWTVMRIOTEL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HVJBWTVMRIOTEL
Search UniChem for chemical match using the InChIKey HVJBWTVMRIOTEL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HVJBWTVMRIOTEL