ASP-0819   Click here for help

GtoPdb Ligand ID: 12646

Synonyms: ASP0819 | Example 10 [WO2014196644A1]
Compound class: Synthetic organic
Comment: ASP-0819 is a KCa3.1 channel activator [2], that is in clinical development for analgesic potential. It is proposed that ASP-0819's action at KCa3.1 channels, reverses the abnormal signal transmission in primary sensory afferent nerves that underlies an aberrant sensation of pain in a range of conditions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 87.1
Molecular weight 471.01
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C2=CC(=C(C=C2)N3CCO[C@H](CNC4CCC4)C3)C(=O)O)C5=C(C=C(C=C5)Cl)S1
Isomeric SMILES CC1=C(C2=C(S1)C=C(Cl)C=C2)C3=CC=C(N4CCO[C@H](CNC5CCC5)C4)C(=C3)C(O)=O
InChI InChI=1S/C25H27ClN2O3S/c1-15-24(20-7-6-17(26)12-23(20)32-15)16-5-8-22(21(11-16)25(29)30)28-9-10-31-19(14-28)13-27-18-3-2-4-18/h5-8,11-12,18-19,27H,2-4,9-10,13-14H2,1H3,(H,29,30)/t19-/m1/s1
InChI Key IOWRHVVSRLGDKK-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(6-chloro-2-methyl-1-benzothiophen-3-yl)-2-[(2R)-2-[(cyclobutylamino)methyl]morpholin-4-yl]benzoic acid
Synonyms Click here for help
ASP0819 | Example 10 [WO2014196644A1]
Database Links Click here for help
GtoPdb PubChem SID 483123194
PubChem CID 86291498
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