Details of the Drug

General Information of Drug (ID: DMPF7O2)

• Drug Name: 3-bromoboldine
• Synonyms: 3-bromoboldine; CHEMBL225853; BDBM50202340

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 406.3
  Topological Polar Surface Area (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H20BrNO4
  IUPAC Name: (6aS)-3-bromo-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
  Canonical SMILES: CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2Br)O)OC)OC)O
  InChI: InChI=1S/C19H20BrNO4/c1-21-5-4-10-15-12(21)6-9-7-13(22)14(24-2)8-11(9)16(15)19(25-3)18(23)17(10)20/h7-8,12,22-23H,4-6H2,1-3H3/t12-/m0/s1
  InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
• Cross-matching ID:
  PubChem CID: 10409038
  TTD ID: D09BSE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Inhibitor	[2]

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 D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

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