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
Specialist databases
GPCRdb Ligand ML321
Other databases
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