Details of the Drug

General Information of Drug (ID: DM4X0SJ)

• Drug Name: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline
• Synonyms: BU 224; 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline; CHEMBL13698; 2-(4,5-Dihydroimidaz-2-yl)-Quinoline; BU-224; NCGC00015130-01; Tocris-0725; Lopac-B-154; AC1L1DPZ; Lopac0_000167; SCHEMBL1526637; CHEBI:92967; CTK5J7405; ZINC2565858; BDBM50240365; CCG-204262; NCGC00024750-02; NCGC00015130-02; NCGC00024750-01; NCGC00015130-03; NCGC00015130-04; 2-(4,5-Dihydro-1H-imidazol-2-yl)-quinoline

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); 197.24
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H11N3
  IUPAC Name: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline
  Canonical SMILES: C1CN=C(N1)C2=NC3=CC=CC=C3C=C2
  InChI: InChI=1S/C12H11N3/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-6H,7-8H2,(H,13,14)
  InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2457
  ChEBI ID: CHEBI:92967
  CAS Number: 187173-05-3
  TTD ID: D0A4AB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] Ultrasound promoted synthesis of 2-imidazolines in water: a greener approach toward monoamine oxidase inhibitors. Bioorg Med Chem Lett. 2009 Jan 15;19(2):546-9.