THRX160209   

GtoPdb Ligand ID: 3255

Synonyms: THRX 160209 | THRX-160209
Compound class: Synthetic organic
Comment: Multivalent muscarinic M2 receptor antagonist. THRX160209 has been described as a bitopic ligand of the M2 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 19
Topological polar surface area 71.27
Molecular weight 668.47
XLogP 7.48
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCN(C1CCN(CC1)Cc1c(OC)cccc1OC)CCCCCCCN1CCC(C1)C(c1ccccc1)(c1ccccc1)C(=O)N
Isomeric SMILES CCCN(C1CCN(CC1)Cc1c(OC)cccc1OC)CCCCCCCN1CC[C@H](C1)C(c1ccccc1)(c1ccccc1)C(=O)N
InChI InChI=1S/C42H60N4O3/c1-4-26-46(37-24-30-45(31-25-37)33-38-39(48-2)21-16-22-40(38)49-3)28-15-7-5-6-14-27-44-29-23-36(32-44)42(41(43)47,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-13,16-22,36-37H,4-7,14-15,23-33H2,1-3H3,(H2,43,47)/t36-/m1/s1
InChI Key AXSAVLPYCZEECW-PSXMRANNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(3S)-1-[7-[[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]-propylamino]heptyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide
Synonyms
THRX 160209 | THRX-160209
Database Links
CAS Registry No. 832082-44-7 (source: Scifinder)
GtoPdb PubChem SID 178100298
PubChem CID 11354367
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