ML321   Click here for help

GtoPdb Ligand ID: 8368

Synonyms: compound 65 [PMID 24666157]
Compound class: Synthetic organic
Comment: ML321 is a dopamine D2 receptor selective antagonist [2] which is a suitable tool compound for the dissection of D2 receptor modulation in proof-of-concept animal studies and provides medicinal chemists a lead structure for the development of novel D2 receptor selective drugs.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 113.93
Molecular weight 410.08
XLogP 1.61
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1ccc2c(c1)N(C)C(=O)c1c(S2=O)cccc1)NCCc1cccs1
Isomeric SMILES O=C(c1ccc2c(c1)N(C)C(=O)c1c([S@@]2=O)cccc1)NCCc1cccs1
InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 65 [PMID 24666157]
Database Links Click here for help
BindingDB Ligand 50003074
ChEMBL Ligand CHEMBL3234544
GtoPdb PubChem SID 252166580
PubChem CID 57377246
Search Google for chemical match using the InChIKey YXLLQNMKIDBOGH-NDEPHWFRSA-N
Search Google for chemicals with the same backbone YXLLQNMKIDBOGH
UniChem Compound Search for chemical match using the InChIKey YXLLQNMKIDBOGH-NDEPHWFRSA-N
UniChem Connectivity Search for chemical match using the InChIKey YXLLQNMKIDBOGH-NDEPHWFRSA-N