Details of the Drug

General Information of Drug (ID: DMQ2U4G)

Drug Name
D-219
Synonyms
CHEMBL468017; D-219; BDBM50261279; N6-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)-ethyl)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiaxole-2,6-diamine; (-)-N6-(2-(4-(2,3-Dichlorophenyl)piperazin-1-yl)ethyl)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 468.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H31Cl2N5S
IUPAC Name
6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Canonical SMILES
CCCN(CCN1CCN(CC1)C2=C(C(=CC=C2)Cl)Cl)C3CCC4=C(C3)SC(=N4)N
InChI
InChI=1S/C22H31Cl2N5S/c1-2-8-28(16-6-7-18-20(15-16)30-22(25)26-18)12-9-27-10-13-29(14-11-27)19-5-3-4-17(23)21(19)24/h3-5,16H,2,6-15H2,1H3,(H2,25,26)
InChIKey
MTSRJJUOIYINNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24866114
TTD ID
D0M5XV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [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
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Bioisosteric heterocyclic versions of 7-{[2-(4-phenyl-piperazin-1-yl)ethyl]propylamino}-5,6,7,8-tetrahydronaphthalen-2-ol: identification of highly... J Med Chem. 2008 May 22;51(10):3005-19.