Details of the Drug

General Information of Drug (ID: DMXOPFU)

• Drug Name: A-706149
• Synonyms: CHEMBL201232; A-706149; SCHEMBL3290844; FKHBHNWGBJHKGW-UHFFFAOYSA-N; BDBM50176440; 1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 517.6
  Topological Polar Surface Area (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C27H34F3N5O2
  IUPAC Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
  Canonical SMILES: CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCCN3C(=O)CCC(=O)C4=CC=CC=C43)C(F)(F)F
  InChI: InChI=1S/C27H34F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-16-14-33(15-17-34)12-6-7-13-35-20-9-5-4-8-19(20)21(36)10-11-24(35)37/h4-5,8-9,18H,6-7,10-17H2,1-3H3
  InChIKey: FKHBHNWGBJHKGW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11237664
  TTD ID: D00SDJ

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 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

References

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