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Iso-WAY-260022

CAT: 0804-HY-10427A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10427A-01Size:1 mg
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Description
Iso-WAY-260022 (Compound 13R) is an orally active, brain-penetrant and selective norepinephrine transporter (hNET) inhibitor with an IC50 value of 140 nM. iso-WAY-260022 also shows inhibitory effects on human serotonin (hSERT) and dopamine transporters (hDAT) . iso-WAY-260022 inhibits norepinephrine reuptake and increases hypothalamic norepinephrine levels to regulate thermoregulatory center function. iso-WAY-260022 is promising for research of vasomotor symptoms, such as menopausal hot flushes, night sweats[1].
CAS Number
1214914-38-1
Product Name Alternative
Iso-NRI-022
UNSPSC
12352005
Target
Dopamine Transporter; Serotonin Transporter
Related Pathways
Neuronal Signaling
Field of Research
Cardiovascular Disease
Smiles
C[C@H](N[C@@H](C1)C)CN1C[C@@H](C2=CC(OC(F)(F)F)=CC=C2)C3(CCCCC3)O
Molecular Formula
C21H31F3N2O2
Molecular Weight
400.48
References & Citations
[1]Gavrin LK, et al. Discovery of WAY-260022, a Potent and Selective Inhibitor of the Norepinephrine Transporter. ACS Med Chem Lett. 2010 Mar 25;1 (3) :91-5.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(Iso)-WAY-260022
CAS Number1214914-38-1
PubChem CID124581954
IUPAC Name1-[(1R)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
Molecular FormulaC21H31F3N2O2
Molecular Weight400.5
XLogP4.3
Topological Polar Surface Area44.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity487
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C[C@@H](C2=CC(=CC=C2)OC(F)(F)F)C3(CCCCC3)O
InChI
InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3/t15-,16+,19-/m0/s1
InChIKey
ZNDZJNVJUAKEQC-FCEWJHQRSA-N
Chemical Structure
2D Structure
2D structure of (Iso)-WAY-260022
CAS: 1214914-38-1
CID: 124581954
Formula: C21H31F3N2O2
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass400.23376272
Monoisotopic Mass400.23376272
Topological Polar Surface Area44.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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