SB399885   Click here for help

GtoPdb Ligand ID: 3241

Synonyms: SB 399885 | SB-399,885 | SB-399885
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 6
Topological polar surface area 88.28
Molecular weight 445.06
XLogP 3.52
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl
Isomeric SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl
InChI InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2/h3-4,9-11,21-22H,5-8H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
SB 399885 | SB-399,885 | SB-399885
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB399885
Other databases
CAS Registry No. 402713-80-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1210710
GtoPdb PubChem SID 178100292
PubChem CID 6918649
Search Google for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ATKZKAYWARYLBW
UniChem Compound Search for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ATKZKAYWARYLBW-UHFFFAOYSA-N
Wikipedia SB-399,885

Product suppliers

View disclaimer

SB 399885 hydrochloride (links to external site)
Cat. No. 3189