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ARN19702

CAT: 0931-T9528-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T9528-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1971937-18-4
Target
Others
Related Pathways
Others
Purity
>99.99%
Bioactivity
ARN19702 is a selective, orally active, reversible, and brain-penetrant N-acylethanolamine acid amidase (NAAA) inhibitor with an IC50 of 230 nM for human NAAA, exhibiting a broad analgesic profile [1] [2].
Smiles
CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1nc2ccc(F)cc2s1
Molecular Formula
C21H22FN3O3S2
Molecular Weight
447.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CAS Number1971937-18-4
PubChem CID132145761
IUPAC Name(2-ethylsulfonylphenyl)-[(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.6
XLogP3.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity731
SMILES
CCS(=O)(=O)C1=CC=CC=C1C(=O)N2CCN(C[C@@H]2C)C3=NC4=C(S3)C=C(C=C4)F
InChI
InChI=1S/C21H22FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1
InChIKey
UKQOLPNYRVPCBM-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of (S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CAS: 1971937-18-4
CID: 132145761
Formula: C21H22FN3O3S2
MW: 447.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.6
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass447.10866208
Monoisotopic Mass447.10866208
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3617260-01ARN19702

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