MRE 3008F20   

GtoPdb Ligand ID: 459

Synonyms: MCP-NECA  | MRE 3008-F20
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
Classification
Compound class Synthetic organic
IUPAC Name
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
MCP-NECA  | MRE 3008-F20
Database Links
ChEMBL Ligand CHEMBL302765
GtoPdb PubChem SID 135650631
PubChem CID 5310960
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Tocris
MRE 3008F20
Cat. No. 4041