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THIQ

CAT: 0013-GTR19157922-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157922-01Size:200 mg
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Description
THIQ is a selective melanocortin-4 receptor (MC4R) agonist (hMC4R and rMC4R with IC50 of 1.2 nM and 0.6 nM , respectively) . THIQ, a small molecule agonist of the MC4R, on the cell surface expression and signaling of ten intracellularly retained MC4R mutants using different cell lines. THIQ increased the cell surface expression of three mutants (N62S, C84R, and C271Y) and two of them (N62S and C84R) had increased signaling in HEK293 cells.THIQ increased the signaling of two other mutants (P78L and P260Q) without increasing their cell surface expression in HEK293 cells. In neuronal cells, THIQ exhibited a more potent effect, correcting the cell surface expression and signaling of seven mutants (N62S, I69R, P78L, C84R, W174C, P260Q, and C271Y) .
CAS Number
312637-48-2
Purity
>98% (HPLC)
Solubility
DMSO:245 mg/ml (415.84 mM; Need ultrasonic)
Smiles
Clc1ccc (C[C@@H] (NC (=O) [C@H]2Cc3ccccc3CN2) C (=O) N2CCC (Cn3cncn3) (CC2) C2CCCCC2) cc1
Molecular Formula
C33H41ClN6O2
Molecular Weight
589.17
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CAS Number312637-48-2
PubChem CID9938402
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular FormulaC33H41ClN6O2
Molecular Weight589.2
XLogP5.9
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity899
SMILES
C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6
InChI
InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
InChIKey
HLCHESOMJVGDSJ-LOYHVIPDSA-N
Chemical Structure
2D Structure
2D structure of (3R)-N-((1R)-1-((4-Chlorophenyl)methyl)-2-(4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl)-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CAS: 312637-48-2
CID: 9938402
Formula: C33H41ClN6O2
MW: 589.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.2
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass588.2979523
Monoisotopic Mass588.2979523
Topological Polar Surface Area92.2 Ų
Heavy Atom Count42
Formal Charge0
Complexity899
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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