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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

343.4

Logarithm of the Partition Coefficient (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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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	Comparison of the mGluR1 antagonist A-841720 in rat models of pain and cognition. Behav Pharmacol. 2007 Jul;18(4):273-81.