MRE 3008F20   Click here for help

GtoPdb Ligand ID: 459

Synonyms: MCP-NECA  | MRE 3008-F20
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 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 124.4
Molecular weight 432.17
XLogP 2.86
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Nc1ccc(cc1)OC
Isomeric SMILES CCCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Nc1ccc(cc1)OC
InChI InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
InChI Key CJRNHKSLHHWUAB-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1-(4-methoxyphenyl)urea
Synonyms Click here for help
MCP-NECA  | MRE 3008-F20
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRE 3008F20
Other databases
ChEMBL Ligand CHEMBL302765
GtoPdb PubChem SID 135650631
PubChem CID 5310960
Search Google for chemical match using the InChIKey CJRNHKSLHHWUAB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CJRNHKSLHHWUAB
UniChem Compound Search for chemical match using the InChIKey CJRNHKSLHHWUAB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CJRNHKSLHHWUAB-UHFFFAOYSA-N