atogepant   Click here for help

GtoPdb Ligand ID: 9730

Synonyms: AGN-241689 | example 4 [US20120122911] [1] | MK-8031 | Qulipta®
Approved drug
atogepant is an approved drug (FDA (2021))
Compound class: Synthetic organic
Comment: Atogepant is an oral calcitonin gene-related peptide receptor (CGRP) antagonist that that was doscovered by Merck, and which is now being developed by Allergan as prophylaxis of migraine [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 104.29
Molecular weight 603.17
XLogP 4.39
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cnc2c(c1)CC1(C2)C(=O)Nc2c1cccn2)NC1CC(C(N(C1=O)CC(F)(F)F)C)c1c(F)ccc(c1F)F
Isomeric SMILES O=C(c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2)N[C@H]1C[C@H]([C@H](N(C1=O)CC(F)(F)F)C)c1c(F)ccc(c1F)F
InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CGRP receptor Hs Antagonist Antagonist 10.8 pKi - 1
pKi 10.8 (Ki 1.5x10-11 M) [1]
Description: In a recombinant receptor binding assay, antagonising 125I-CGRP binding.