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DETQ

CAT: 0931-T73823-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T73823-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1638667-81-8
Target
Dopamine Receptor, Others
Related Pathways
Neuroscience, GPCR/G Protein, Others
Bioactivity
DETQ, a selective, allosteric, and orally active potentiator of the dopamine D1 receptor (Dopamine Receptor), enhances cAMP production in HEK293 cells expressing the human D1 receptor, achieving an EC50 of 5.8 nM and a K b of 26 nM. It demonstrates approximately 30-fold reduced potency at rat and mouse D1 receptors and shows no activity at the human D5 receptor [1].
Smiles
C[C@@H]1N([C@@H](CO)Cc2c1cccc2C(C)(C)O)C(=O)Cc1c(Cl)cccc1Cl
Molecular Formula
C22H25Cl2NO3
Molecular Weight
422.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
CAS Number1638667-81-8
PubChem CID117720272
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.3
XLogP3.6
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity548
SMILES
C[C@H]1C2=C(C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)C(=CC=C2)C(C)(C)O
InChI
InChI=1S/C22H25Cl2NO3/c1-13-15-6-4-7-18(22(2,3)28)16(15)10-14(12-26)25(13)21(27)11-17-19(23)8-5-9-20(17)24/h4-9,13-14,26,28H,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKey
CWRORBWPLQQFMX-UONOGXRCSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
CAS: 1638667-81-8
CID: 117720272
Formula: C22H25Cl2NO3
MW: 422.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.3
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass421.1211490
Monoisotopic Mass421.1211490
Topological Polar Surface Area60.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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