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Navacaprant

CAT: 0804-HY-124754-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-124754-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Navacaprant (BTRX-335140) is a selective and orally active κ opioid receptor (KOR) antagonist, has antagonist activity for κOR, μOR and δOR with IC50 values of 0.8 nM, 110 nM, and 6500 nM, respectively. Navacaprant endows with favorable in vitro ADMET and in vivo pharmacokinetic profiles and medication-like duration of action in rats. Navacaprant distributes well into the CNS and can be used for the research of neuropathy[1].
CAS Number
2244614-14-8
Product Name Alternative
BTRX-335140; CYM-53093
UNSPSC
12352005
Hazard Statement
H302, H315, H319
Target
Opioid Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/navacaprant.html
Purity
99.97
Solubility
1 M HCl : 3.33 mg/mL (ultrasonic) |DMSO : 3.85 mg/mL (ultrasonic; warming; adjust pH to 4 with HCl; heat to 60°C)
Smiles
CC1=NOC(C2=C(C)C3=CC(CC)=CC(F)=C3N=C2N4CCC(NC5CCOCC5)CC4)=N1
Molecular Formula
C25H32FN5O2
Molecular Weight
453.56
Precautions
H302, H315, H319
References & Citations
[1]Guerrero M, et al. Design and Synthesis of a Novel and Selective Kappa Opioid Receptor (KOR) Antagonist (BTRX-335140) . J Med Chem. 2019 Feb 28;62 (4) :1761-1780.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
δ Opioid Receptor/DOR; κ Opioid Receptor/KOR; μ Opioid Receptor/MOR

Chemical Information

1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-N-(tetrahydro-2H-pyran-4-yl)-4-piperidinamine

BTRX-335140 is under investigation in clinical trial NCT04221230 (Study in Major Depressive Disorder With BTRX-335140 vs Placebo).

CAS Number2244614-14-8
PubChem CID137434175
IUPAC Name1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
Molecular FormulaC25H32FN5O2
Molecular Weight453.6
XLogP4.7
Topological Polar Surface Area76.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity630
SMILES
CCC1=CC2=C(C(=C(N=C2C(=C1)F)N3CCC(CC3)NC4CCOCC4)C5=NC(=NO5)C)C
InChI
InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
InChIKey
CQOJHAJWCDJEAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-N-(tetrahydro-2H-pyran-4-yl)-4-piperidinamine
CAS: 2244614-14-8
CID: 137434175
Formula: C25H32FN5O2
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass453.25400344
Monoisotopic Mass453.25400344
Topological Polar Surface Area76.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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