Details of the Drug

General Information of Drug (ID: DMDOQCV)

• Drug Name: ABANOQUIL
• Synonyms: TCMDC-131968; UNII-MAX6HQS78D; MAX6HQS78D; UK 52046; UK 52046 mesylate; UK-52,046; UK 52046-27; Abanoquil mesilate; 118931-00-3; AC1Q6WCW; 4-Amino-6,7-dimethoxy-2-(1,2,3,4-tetrahydro-6,7-dimethoxyisoquinol-2-yl)quinoline methanesulfonate; CHEMBL527515; AC1L4U62; SCHEMBL3672975; UK-52046-27; A807482; 4-Quinolinamine, 2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-6,7-dimethoxy-, monomethanesulfonate; 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-quinolin-4-amine
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 395.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H25N3O4
  IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine
  Canonical SMILES: COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC
  InChI: InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)
  InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 164089
  CAS Number: 90402-40-7
  TTD ID: D0U3HP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1B (ADRA1B)	TTBRKXS	ADA1B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

References

• [1] Alpha- and beta-adrenoceptors: from the gene to the clinic. 1. Molecular biology and adrenoceptor subclassification. J Med Chem. 1995 Sep 1;38(18):3415-44.