Cy3B-telenzepine   Click here for help

GtoPdb Ligand ID: 8598

 Ligand is labelled
Compound class: Synthetic organic
Comment: A fluorescence-labelled ligand.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 203.34
Molecular weight 1053.49
XLogP 9.76
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C(OC3CCN21)CC[N+]1=C4C(C)(C)c2c1ccc(c2)S([O-])([O-])[O-])NCCCCCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2
Isomeric SMILES O=C(Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C(OC3CCN21)CC[N+]1=C4C(C)(C)c2c1ccc(c2)S([O-])([O-])[O-])NCCCCCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2c1c(C)sc2
InChI InChI=1S/C59H73N7O7S2/c1-38-54-43(37-74-38)57(69)61-46-16-12-13-17-49(46)66(54)53(68)36-63-30-28-62(29-31-63)25-15-11-9-7-6-8-10-14-24-60-52(67)33-39-18-20-47-44(32-39)58(2,3)55-41-35-42-51(73-50(41)22-26-64(47)55)23-27-65-48-21-19-40(75(70,71)72)34-45(48)59(4,5)56(42)65/h12-13,16-21,32,34-35,37,50-51H,6-11,14-15,22-31,33,36H2,1-5H3,(H4-,60,61,67,69,70,71,72)/p-2
InChI Key DGPHRPUJPHDIPO-UHFFFAOYSA-L
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 252166799
PubChem CID 91827377
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