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4-Me-PDTic HCl

CAT: 0931-T69798-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69798-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2209073-52-7
Target
Others
Related Pathways
Others
Bioactivity
4-Me-PDTic is a potent and selective Kappa Opioid Receptor Antagonist. 4-Me-PDTic had a Ke = 0.37 nM in a [35S]GTPγS binding assay and was 645- and >8100-fold selective for the κ relative to the μ and δ opioid receptors, respectively. Calculated logBB and CNS (central nervous system) multiparameter optimization (MPO) and low molecular weight values all predict that 4-Me-PDTic will penetrate the brain and pharmacokinetic studies in rats shows that 4-Me-PDTic does indeed penetrate the brain.
Smiles
Cl.Cl.CC(C)[C@H](CN1CCC(C)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
Molecular Formula
C21H35Cl2N3O2
Molecular Weight
432.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3R)-7-hydroxy-N-[(2R)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CAS Number2209073-52-7
PubChem CID171360789
IUPAC Name(3R)-7-hydroxy-N-[(2R)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
Molecular FormulaC21H35Cl2N3O2
Molecular Weight432.4
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity462
SMILES
CC1CCN(CC1)C[C@@H](C(C)C)NC(=O)[C@H]2CC3=C(CN2)C=C(C=C3)O.Cl.Cl
InChI
InChI=1S/C21H33N3O2.2ClH/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19;;/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26);2*1H/t19-,20+;;/m1../s1
InChIKey
UDTZTCZUETYIOL-AAYDIPMQSA-N
Chemical Structure
2D Structure
2D structure of (3R)-7-hydroxy-N-[(2R)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CAS: 2209073-52-7
CID: 171360789
Formula: C21H35Cl2N3O2
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass431.2106328
Monoisotopic Mass431.2106328
Topological Polar Surface Area64.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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