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UNC9994

CAT: 0931-T29065-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29065-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1354030-51-5
Target
Others, Histamine Receptor, 5-HT Receptor, Arrestin, Dopamine Receptor
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Others, Neuroscience
Bioactivity
UNC9994 is a β-arrestin-biased dopamine D2 receptor agonist (β-arrestin EC50 = 50 nM; Emax = 97%) with robust in vivo antipsychotic drug-like activities.
Smiles
ClC1=C(C=CC=C1Cl)C2CCN(CCCOC=3C=C4C(=CC3)SC=N4)CC2
Molecular Formula
C21H22Cl2N2OS
Molecular Weight
421.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

UNC 9994 hydrochloride
CAS Number1354030-51-5
PubChem CID121230971
IUPAC Name5-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propoxy]-1,3-benzothiazole;hydrochloride
Molecular FormulaC21H23Cl3N2OS
Molecular Weight457.8
Topological Polar Surface Area53.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity463
SMILES
C1CN(CCC1C2=C(C(=CC=C2)Cl)Cl)CCCOC3=CC4=C(C=C3)SC=N4.Cl
InChI
InChI=1S/C21H22Cl2N2OS.ClH/c22-18-4-1-3-17(21(18)23)15-7-10-25(11-8-15)9-2-12-26-16-5-6-20-19(13-16)24-14-27-20;/h1,3-6,13-15H,2,7-12H2;1H
InChIKey
MTDQOQYYKZUEEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of UNC 9994 hydrochloride
CAS: 1354030-51-5
CID: 121230971
Formula: C21H23Cl3N2OS
MW: 457.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass456.059668
Monoisotopic Mass456.059668
Topological Polar Surface Area53.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity463
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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