ICOA-13   Click here for help

GtoPdb Ligand ID: 11196

 Ligand is labelled
Compound class: Synthetic organic
Comment: ICOA-13 is a fluorescent Cy3 labeled non-selective melatonin receptor ligand [1]. It is the first cell-impermeant melatonin receptor ligand.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 20
Topological polar surface area 219.83
Molecular weight 888.36
XLogP 5.7
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(n1)c(CCNC(=O)C)cn2CCNC(=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)[O-]
Isomeric SMILES COc1ccc2c(n1)c(CCNC(=O)C)cn2CCNC(=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)[O-]
InChI InChI=1S/C45H56N6O9S2/c1-8-50-36-18-16-32(61(54,55)56)27-34(36)44(3,4)39(50)13-12-14-40-45(5,6)35-28-33(62(57,58)59)17-19-37(35)51(40)25-11-9-10-15-41(53)47-24-26-49-29-31(22-23-46-30(2)52)43-38(49)20-21-42(48-43)60-7/h12-14,16-21,27-29H,8-11,15,22-26H2,1-7H3,(H3-,46,47,52,53,54,55,56,57,58,59)
InChI Key UCZXUWQDKMFXCJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
E-1-(6-(2-(3-(2-acetamidoethyl)-5-methoxy-1H-pyrrolo[3,2-b]pyridin-1-yl)ethylamino)-6-oxohexyl)-2-((E)-3-(1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium-2-yl)allylidene)-3,3-dimethylindoline-5-sulfonate
Database Links Click here for help
GtoPdb PubChem SID 434122256
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