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AT-121 (hydrochloride)

CAT: 0804-HY-112692ASize: 1 EachDry Ice: NoHazardous: No
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AT-121 hydrochloride is a bifunctional nociception and mu opioid receptor agonist, with Kis of 3.67 and 16.49 nM, respectively. AT-121 hydrochloride is a safe, non-addictive analgesic, and shows antinociceptive and antiallodynic effects[1].
CAS Number
2099681-71-5
UNSPSC
12352005
Target
Opioid Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/at-121-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
O=S(N)(NCCN1CC2=C(C=CC=C2)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)C1=O)=O.[H]Cl
Molecular Formula
C24H39ClN4O3S
Molecular Weight
499.11
References & Citations
[1]Ding H, et al. A bifunctional nociceptin and mu opioid receptor agonist is analgesic without opioid side effects in nonhuman primates. Sci Transl Med. 2018;10 (456) :eaar3483.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
μ Opioid Receptor/MOR

Chemical Information

AT-121 hydrochloride
CAS Number2099681-71-5
PubChem CID146681180
IUPAC Name3-oxo-1'-(4-propan-2-ylcyclohexyl)-2-[2-(sulfamoylamino)ethyl]spiro[1H-isoquinoline-4,4'-piperidine];hydrochloride
Molecular FormulaC24H39ClN4O3S
Molecular Weight499.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity750
SMILES
CC(C)C1CCC(CC1)N2CCC3(CC2)C4=CC=CC=C4CN(C3=O)CCNS(=O)(=O)N.Cl
InChI
InChI=1S/C24H38N4O3S.ClH/c1-18(2)19-7-9-21(10-8-19)27-14-11-24(12-15-27)22-6-4-3-5-20(22)17-28(23(24)29)16-13-26-32(25,30)31;/h3-6,18-19,21,26H,7-17H2,1-2H3,(H2,25,30,31);1H
InChIKey
IWVSTMZJPKIJPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT-121 hydrochloride
CAS: 2099681-71-5
CID: 146681180
Formula: C24H39ClN4O3S
MW: 499.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass498.2431400
Monoisotopic Mass498.2431400
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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