TELCAGEPANT

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Synonyms
Status
Molecule Category Free-form
UNII D42O649ALL

Structure

InChI Key CGDZXLJGHVKVIE-DNVCBOLYSA-N
Smiles O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27F5N6O3
Molecular Weight 566.53
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 103.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Calcitonin gene-related peptide type 1 receptor antagonist ANTAGONIST PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor
- 2-11 1.9-3.715 0.77-0.8 -
Other membrane protein
- - - 0.77 -
Secreted protein
- 2.2 - 0.78 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-11 1.9-3.715 0.77-0.8 -
Macaca mulatta
120-127 - - 1.2 -

Target Conservation

Protein: Calcitonin gene-related peptide type 1 receptor
Description: Calcitonin gene-related peptide type 1 receptor
Organism : Homo sapiens
Q16602 ENSG00000064989

Cross References

Resources Reference
ChEMBL CHEMBL236593
DrugBank DB12228
FDA SRS D42O649ALL
Guide to Pharmacology 703
PDB N7R
PubChem 11319053
SureChEMBL SCHEMBL1198535
ZINC ZINC000028827350
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