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Vazegepant

CAT: 0931-T38734-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T38734-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1337918-83-8
Target
CGRP Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.9998
Bioactivity
Vazegepant (Zavegepant) is an orally available and selective antagonist of the calcitonin gene-related peptide CGRP receptor for pain relief and may be used in the study of migraine.
Smiles
O=C1C(=CC=2C(N1)=CC=CC2)C3CCN(C(N[C@H](CC=4C=C5C(=C(C)C4)NN=C5)C(=O)N6CCN(CC6)C7CCN(C)CC7)=O)CC3
Molecular Formula
C36H46N8O3
Molecular Weight
638.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Zavegepant

Zavegepant is a member of the class of ureas that is urea in which both amino groups are replaced by 4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl and {(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl}amino groups. It is a calcitonin gene-related peptide receptor antagonist whose hydrochloride salt has been approved by the FDA for the acute treatment of migraine. It has a role as a calcitonin gene-related peptide receptor antagonist. It is a quinolone, a member of piperidines, a member of indazoles, a N-acylpiperazine, a member of ureas and a piperidinecarboxamide. It is a conjugate base of a zavegepant(1+).

CAS Number1337918-83-8
PubChem CID53472683
IUPAC NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
Molecular FormulaC36H46N8O3
Molecular Weight638.8
XLogP3.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1160
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O
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
InChIKey
JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Chemical Structure
2D Structure
2D structure of Zavegepant
CAS: 1337918-83-8
CID: 53472683
Formula: C36H46N8O3
MW: 638.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.8
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass638.36928736
Monoisotopic Mass638.36928736
Topological Polar Surface Area117 Ų
Heavy Atom Count47
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M35066-01Vazegepant
BUP02968-01Vazegepant hydrochloride
M22411-01Vazegepant HCl
HY-134992S(Rac) -Vazegepant-13C, d3

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