compound 48/80   Click here for help

GtoPdb Ligand ID: 5531

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 48/80 is used experimentally to induce mast cell degranulation and histamine release [4]. It is an oligomeric mixture of condensation products of N-methyl-p-methoxyphenethylamine and formaldehyde. The trimer is the most abundant oligomer of the mixture. It is most commonly used as the trichloride salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 63.78
Molecular weight 519.35
XLogP 4.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNCCc1cc(Cc2cc(CCNC)ccc2OC)c(c(c1)Cc1cc(CCNC)ccc1OC)OC
Isomeric SMILES CNCCc1cc(Cc2cc(CCNC)ccc2OC)c(c(c1)Cc1cc(CCNC)ccc1OC)OC
InChI InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
InChI Key DXEVTBAWIGXNAW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-methoxy-3,5-bis[[2-methoxy-5-(2-methylaminoethyl)phenyl]methyl]phenyl]-N-methylethanamine
Database Links Click here for help
CAS Registry No. 94724-12-6 (source: Scifinder)
ChEBI CHEBI:75295
GtoPdb PubChem SID 178102173
PubChem CID 2855
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Wikipedia Compound_48/80