ZAVEGEPANT

Search structure
Synonyms:
Status: Approved (2023)
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: ODU3ZAZ94J

Structure
InChI Key JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Smile 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(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 24000 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 10-22
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor
- - - 0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Migraine Disorders 3 D008881 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials

Related Entries

Scaffolds

Cross References

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