UCL1684   Click here for help

GtoPdb Ligand ID: 2320

Synonyms: UCL-1684
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 31.82
Molecular weight 494.25
XLogP 9.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1
Isomeric SMILES c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1
InChI InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2
InChI Key HZWVJPDDZQOYGA-UHFFFAOYSA-P
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1$l^{5},9$l^{5},17,24-tetraazaheptacyclo[23.6.2.2^{9,16}.2^{19,22}.1^{3,7}.0^{10,15}.0^{26,31}]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene-1,9-bis(ylium)
Synonyms Click here for help
UCL-1684
Database Links Click here for help
BindingDB Ligand 50061977
CAS Registry No. 201147-18-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1178830
GtoPdb PubChem SID 135651295
PubChem CID 656733
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