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MDR-652

CAT: 1410-M27560-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M27560-07Size:100 mg
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Description
MDR-652 is a highly specific and efficacious agonist of nonpungent transient receptor potential vanilloid 1 (TRPV1) with Ki value of 11.4 nM and 23.8 nM for hTRPV1 and rTRPV1 respectively and EC50s for hTRPV1 and rTRPV1 are 5.05 and 93 nM respectively.
CAS Number
1933528-96-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
447.95
Molecular Formula
C22H23ClFN3O2S
Notes
Research use only, not for human use.
Receptor
BET bromodomain|Apoptosis|BRD2|BRD3|BRD4

Chemical Information

1-((2-(tert-Butyl)-4-(3-chlorophenyl)thiazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea
CAS Number1933528-96-1
PubChem CID121364823
IUPAC Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
Molecular FormulaC22H23ClFN3O2S
Molecular Weight448.0
XLogP4.7
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity579
SMILES
CC(C)(C)C1=NC(=C(S1)CNC(=O)NC2=CC(=C(C=C2)CO)F)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C22H23ClFN3O2S/c1-22(2,3)20-27-19(13-5-4-6-15(23)9-13)18(30-20)11-25-21(29)26-16-8-7-14(12-28)17(24)10-16/h4-10,28H,11-12H2,1-3H3,(H2,25,26,29)
InChIKey
HKMPJRGWSUCANB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-(tert-Butyl)-4-(3-chlorophenyl)thiazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea
CAS: 1933528-96-1
CID: 121364823
Formula: C22H23ClFN3O2S
MW: 448.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.0
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass447.1183540
Monoisotopic Mass447.1183540
Topological Polar Surface Area102 Ų
Heavy Atom Count30
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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