telcagepant   Click here for help

GtoPdb Ligand ID: 703

Synonyms: MK 0974  | MK-0974 | MK0974
PDB Ligand
Compound class: Synthetic organic
Comment: Telcagepant (MK-0974) is a calcitonin gene-related peptide receptor antagonist. It was developed by Merck for the acute treatment and prevention of migraine.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 103.33
Molecular weight 566.21
XLogP 3.74
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)NC1CCC(CN(C1=O)CC(F)(F)F)c1cccc(c1F)F
Isomeric SMILES O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F
InChI InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
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Molecular structure representations generated using Open Babel