BI-44370

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Synonyms
Status
Molecule Category Free-form
UNII 7L3WOA232W

Structure

InChI Key HTLWMOKBJQKDIJ-WJOKGBTCSA-N
Smiles Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O
InChI
InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H47N5O6
Molecular Weight 633.79
AlogP 3.93
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 114.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

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
- 0.3 - 0.3 -
Other membrane protein
- 0.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3 - 0.3 -

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 CHEMBL3334624
DrugBank DB16037
FDA SRS 7L3WOA232W
SureChEMBL SCHEMBL2088321
ZINC ZINC000117997024
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