ML398   Click here for help

GtoPdb Ligand ID: 8440

Compound class: Synthetic organic
Comment: ML398 is reported as a potent and selective antagonist of the dopamine D4 receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 12.47
Molecular weight 315.14
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)CN1CCOC(C1)CCc1ccccc1
Isomeric SMILES Clc1ccc(cc1)CN1CCO[C@@H](C1)CCc1ccccc1
InChI InChI=1S/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/m1/s1
InChI Key CVKXGRRJHJHUFY-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-4-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)morpholine
Database Links Click here for help
GtoPdb PubChem SID 252166650
PubChem CID 72737723
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