ARN19702   

GtoPdb Ligand ID: 10120

Synonyms: ARN-19702 | compound 8 [PMID: 27404798]
Compound class: Synthetic organic
Comment: ARN19702 is a second generation non-covalent inhibitor of N-acylethanolamine acid amidase (NAAA) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 107.2
Molecular weight 447.11
XLogP 3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1C)c1sc2c(n1)ccc(c2)F
Isomeric SMILES CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1sc2c(n1)ccc(c2)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
InChI Key UKQOLPNYRVPCBM-AWEZNQCLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2-ethylsulfonylphenyl)-[(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-piperazin-1-yl]methanone
Synonyms
ARN-19702 | compound 8 [PMID: 27404798]
Database Links
GtoPdb PubChem SID 381118830
PubChem CID 132145761
RCSB PDB Ligand WTF
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