Details of the Drug

General Information of Drug (ID: DMEG240)

Drug Name
A-437203
Synonyms
ABT-925 anhydrous free base; A-437203; 220519-06-2; UNII-E6CKI5C54O; E6CKI5C54O; CHEMBL439338; 2-((3-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)thio)pyrimidin-4(3H)-one; ABT-925 free base; SCHEMBL1043144; DTXSID70176529; BDBM50177354; HY-U00185; AKOS027334456; CS-7258; LU-201640; LU 201640; A 37203; A-37203; L018707; 4(3H)-Pyrimidinone, 2-((3-(4-(2-(1,1-dimethylethyl)-6-(trifluoromethyl)-4-pyrimidinyl)-1-piperazinyl)propyl)thio)-
Indication
Disease Entry ICD 11 Status REF
Psychotic disorder 6A20-6A25 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 456.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H27F3N6OS
IUPAC Name
2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
Canonical SMILES
CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F
InChI
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
InChIKey
KXVAICSRMHXLJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9916104
ChEBI ID
CHEMBL439338
CAS Number
220519-06-2
TTD ID
D0FH3X
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psychotic disorder
ICD Disease Classification 6A20-6A25
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012940)
2 Association of dopamine-related genetic loci to dopamine D3 receptor antagonist ABT-925 clinical response.Transl Psychiatry.2013 Apr 9;3:e245.