MRE 2029F20   Click here for help

GtoPdb Ligand ID: 390

Synonyms: MRE-2029F20
Compound class: Synthetic organic
Comment: The tautomeric structure shown here is replicated from the references listed [1-2] and may not be identical to representations of the same compound in different databases, where alternative tautomers may be shown e.g. CID 44451245.
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 2
Rotatable bonds 10
Topological polar surface area 147.29
Molecular weight 509.2
XLogP 4.12
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRE 2029F20
Other databases
BindingDB Ligand 50229885
CAS Registry No. 574753-99-4 (source: Scifinder)
ChEMBL Ligand CHEMBL260331
GtoPdb PubChem SID 135650630
PubChem CID 135484064
Search Google for chemical match using the InChIKey DBWQRFKXNBVPGA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DBWQRFKXNBVPGA
UniChem Compound Search for chemical match using the InChIKey DBWQRFKXNBVPGA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DBWQRFKXNBVPGA-UHFFFAOYSA-N