ZAVEGEPANT

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Synonyms
Status
Molecule Category Free-form
UNII ODU3ZAZ94J

Structure

InChI Key JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Smiles Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChI
InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H46N8O3
Molecular Weight 638.82
AlogP 3.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 120.67
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 9.5-22
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor
- - - 0.023 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Callithrix jacchus
- - - - 48-80
Homo sapiens
0.88 - - 0.023 9.5-22

Cross References

Resources Reference
ChEMBL CHEMBL2397415
DrugBank DB15688
FDA SRS ODU3ZAZ94J
SureChEMBL SCHEMBL107428
ZINC ZINC000096271995
CONTENTS