Details of the Drug

General Information of Drug (ID: DM7L51U)

Drug Name
VU0400195
Synonyms ML182
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.8
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H16ClN3O3
IUPAC Name
N-[3-chloro-4-[(1S,2R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]pyridine-2-carboxamide
Canonical SMILES
C1[C@H]2C=C[C@@H]1C3[C@@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl
InChI
InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18?/m1/s1
InChIKey
LJUABYFUJVRUSJ-KNGMQDLYSA-N
Cross-matching ID
PubChem CID
46869947
TTD ID
D0AY5T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 4 (mGluR4) TTICZ1O GRM4_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6233).
2 Discovery, synthesis, and structure-activity relationship development of a series of N-4-(2,5-dioxopyrrolidin-1-yl)phenylpicolinamides (VU0400195, ML182): characterization of a novel positive allosteric modulator of the metabotropic glutamate receptor 4 (mGlu(4)) with oral efficacy in an antiparkinsonian animal model. J Med Chem. 2011 Nov 10;54(21):7639-47.