Details of the Drug

General Information of Drug (ID: DM83Z6M)

Drug Name
PMID17929793C23h
Synonyms GTPL6338; BDBM50224396
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) 384.8
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H13ClN4O2S
IUPAC Name
(5S)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
Canonical SMILES
C[C@H]1CNC2=C3C4=C(C(=O)N(C=N4)C5=CC=C(C=C5)Cl)SC3=NC=C2O1
InChI
InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m0/s1
InChIKey
LFUPTQIEOBBAJE-VIFPVBQESA-N
Cross-matching ID
PubChem CID
16659803
TTD ID
D02NNU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_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 1 (mGluR1) DTT GRM1 2.31E-01 -0.05 -0.2
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.46E-02 0.11 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of orally efficacious tetracyclic metabotropic glutamate receptor 1 (mGluR1) antagonists for the treatment of chronic pain. J Med Chem. 2007 Nov 15;50(23):5550-3.