Details of the Drug

General Information of Drug (ID: DMSO8IE)

Drug Name
A-841720
Synonyms
869802-58-4; A-841720; A 841720; UNII-U8C5C9D65S; U8C5C9D65S; CHEMBL386565; SCHEMBL8237949; GTPL3953; CTK5F7481; DTXSID10236030; MolPort-023-276-650; ZINC13676140; BDBM50177080; AKOS024457407; 3-(azepan-1-yl)-9-(dimethylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one; NCGC00371083-02; Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 9-(dimethylamino)-3-(hexahydro-1H-azepin-1-yl)-; RT-011135; KB-270514; A-440; B7258; 3-(azepan-1-yl)-9-(dimethylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Preclinical [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Topological Polar Surface Area (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21N5OS
IUPAC Name
5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Canonical SMILES
CN(C)C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1
InChI
InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKey
GYWGXEGOXODOQU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11559235
CAS Number
869802-58-4
TTD ID
D06LYZ

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 Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
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 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: 3953).
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800024545)
3 Comparison of the mGluR1 antagonist A-841720 in rat models of pain and cognition. Behav Pharmacol. 2007 Jul;18(4):273-81.
4 Pfizer. Product Development Pipeline. March 31 2009.
5 Clinical pipeline report, company report or official report of AstraZeneca (2009).
6 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
7 Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.
8 Anticonvulsant actions of LY 367385 ((+)-2-methyl-4-carboxyphenylglycine) and AIDA ((RS)-1-aminoindan-1,5-dicarboxylic acid). Eur J Pharmacol. 1999 Feb 26;368(1):17-24.
9 Mutational analysis and molecular modeling of the allosteric binding site of a novel, selective, noncompetitive antagonist of the metabotropic glut... J Biol Chem. 2003 Mar 7;278(10):8340-7.
10 Characterization of [(3)H]Quisqualate binding to recombinant rat metabotropic glutamate 1a and 5a receptors and to rat and human brain sections. J Neurochem. 2000 Dec;75(6):2590-601.
11 [3H]R214127: a novel high-affinity radioligand for the mGlu1 receptor reveals a common binding site shared by multiple allosteric antagonists. Mol Pharmacol. 2003 May;63(5):1082-93.
12 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. (Target id: 289).