TCS 1102   Click here for help

GtoPdb Ligand ID: 9304

Synonyms: BBAC | compound 18 [PMID: 18207395] | TCS-1102
Compound class: Synthetic organic
Comment: TCS 1102 is a dual orexin antagonist, with potent in vivo central activity in a pharmacodynamic model of orexin activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 92.53
Molecular weight 470.18
XLogP 4.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CCCN1C(=O)CSc1nc2c(n1C)cccc2)Nc1ccccc1c1ccccc1
Isomeric SMILES O=C([C@@H]1CCCN1C(=O)CSc1nc2c(n1C)cccc2)Nc1ccccc1c1ccccc1
InChI InChI=1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1
InChI Key YSBGRVXJEMSEQY-DEOSSOPVSA-N
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Molecular structure representations generated using Open Babel