Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000459 2
Target name Tax id
Phenylethanolamine N-methyltransferase
Histamine N-methyltransferase
Catechol O-methyltransferase
Acetylserotonin O-methyltransferase
372.407
Chemical Representations
InChI InChI=1S/C13H20N6O5S/c14-8(13(22)23)4-25-3-7(1-20)24-9(2-21)19-6-18-10-11(15)16-5-17-12(10)19/h5-9,20-21H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8+,9+/m0/s1
InChI Key QTIBGVWAWQSHSJ-DJLDLDEBSA-N
SMILES Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)CSC[C@@H](N)C(=O)O
Molecular Formula C13H20N6O5S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.578 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 10 Computed by RDKit
Topological Polar Surface Area 182.630 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Catechol O-methyltransferase Inhibition = 0.0 % Inhibition of Sprague-Dawley rat liver COMT at 0.2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 10.0 % Inhibition of bovine adrenal medulla PNMT at 0.2 mM by radiochemical technique CHEMBL3244179
Histamine N-methyltransferase Inhibition = 0.0 % Inhibition of guinea pig HMT at 0.2 mM by radiochemical technique CHEMBL3244179
Acetylserotonin O-methyltransferase Inhibition = 0.0 % Inhibition of bovine pineal gland HIOMT at 0.2 mM by radiochemical technique CHEMBL3244179
Catechol O-methyltransferase Inhibition = 12.0 % Inhibition of Sprague-Dawley rat liver COMT at 2 mM by radiochemical technique CHEMBL3244179
Phenylethanolamine N-methyltransferase Inhibition = 15.0 % Inhibition of bovine adrenal medulla PNMT at 2 mM by radiochemical technique CHEMBL3244179
Histamine N-methyltransferase Inhibition = 3.0 % Inhibition of guinea pig HMT at 2 mM by radiochemical technique CHEMBL3244179
Acetylserotonin O-methyltransferase Inhibition = 0.0 % Inhibition of bovine pineal gland HIOMT at 2 mM by radiochemical technique CHEMBL3244179
No relevant target Rf = 0.63 Retardation factor, Rf of the compound on silica gel GF containing 5% Na2HPO4 by chromatography CHEMBL3244179
No relevant target Rf = 0.75 Retardation factor, Rf of the compound on silica gel GF containing EtOH-HOAc-H2O (20:2:2)/0.1 M phosphate buffer at 7.4 by chromatography CHEMBL3244179