Details of the Drug

General Information of Drug (ID: DMT6A7G)

Drug Name
A-690344
Synonyms CHEMBL201115; A-690344; BDBM50177356
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H31F3N6O2
IUPAC Name
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
Canonical SMILES
CC1=CN(C(=O)NC1=O)CCCCN2CCN(CC2)C3=NC(=NC(=C3)C(F)(F)F)C(C)(C)C
InChI
InChI=1S/C22H31F3N6O2/c1-15-14-31(20(33)28-18(15)32)8-6-5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h13-14H,5-12H2,1-4H3,(H,28,32,33)
InChIKey
LRAYIUHUAWSEDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9806160
TTD ID
D0M8LN

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 Schizophrenia
ICD Disease Classification 6A20
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 Synthesis and SAR of highly potent and selective dopamine D(3)-receptor antagonists: 1H-pyrimidin-2-one derivatives. Bioorg Med Chem Lett. 2006 Feb;16(3):490-4.