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]
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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
CAS Number: 220519-06-2
TTD ID: D0FH3X

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]

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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

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)

MEA Detail

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.