Details of the Drug

General Information of Drug (ID: DM3DCR9)

Drug Name
PMID19931453C16m
Synonyms UNII-J5PMS063XX; J5PMS063XX; GTPL6429; ZINC45353419; BDBM50305056; 942510-68-1
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) 358.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H23ClN4O
IUPAC Name
[5-chloro-6-[(6-methylpyridin-3-yl)amino]pyridin-3-yl]-[(2R)-2-ethylpiperidin-1-yl]methanone
Canonical SMILES
CC[C@@H]1CCCCN1C(=O)C2=CC(=C(N=C2)NC3=CN=C(C=C3)C)Cl
InChI
InChI=1S/C19H23ClN4O/c1-3-16-6-4-5-9-24(16)19(25)14-10-17(20)18(22-11-14)23-15-8-7-13(2)21-12-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKey
QABUURICQJOWID-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
23725699
CAS Number
942510-68-1
TTD ID
D0DX6U

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) [1]
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 Piperidyl amides as novel, potent and orally active mGlu5 receptor antagonists with anxiolytic-like activity. Bioorg Med Chem Lett. 2010 Jan 1;20(1):184-8.