MK3207

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Synonyms
Status
Molecule Category Free-form
UNII 5C44M1QYCC
EPA CompTox DTXSID00241931

Structure

InChI Key AZAANWYREOQRFB-SETSBSEESA-N
Smiles O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChI
InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29F2N5O3
Molecular Weight 557.6
AlogP 3.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 103.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Calcitonin gene-related peptide type 1 receptor antagonist ANTAGONIST PubMed
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
- - - 0.021-10 -
Other membrane protein
- - - 0.022 -
Secreted protein
- 0.12 - 0.024 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - 10 -
Homo sapiens
- 0.12 - 0.021-0.024 -
Macaca mulatta
0.8-7 - - 0.024-0.024 -
Rattus norvegicus
- - - 10-10 -

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 CHEMBL1910936
DrugBank DB12424
FDA SRS 5C44M1QYCC
SureChEMBL SCHEMBL992191
ZINC ZINC000043203371
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