Details of the Drug

General Information of Drug (ID: DMA6CLO)

Drug Name
VU0366058
Synonyms CHEMBL3759200; 1369344-82-0; 2-(benzooxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile; VU0366058; GTPL6438; BDBM50143543; ZINC200480443; KB-267312
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) 331.3
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H10FN5O
IUPAC Name
2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile
Canonical SMILES
C1=CC=C2C(=C1)N=C(O2)NC3=NC=C(C(=N3)C4=CC=C(C=C4)F)C#N
InChI
InChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)
InChIKey
OBFRNKSPNQSVFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57328392
TTD ID
D09WPX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6438).
2 Discovery of 2-(2-benzoxazoyl amino)-4-aryl-5-cyanopyrimidine as negative allosteric modulators (NAMs) of metabotropic glutamate receptor (mGlu : from an artificial neural network virtual screen to an in vivo tool compound. ChemMedChem. 2012 Mar 5;7(3):406-14.