Details of the Drug

General Information of Drug (ID: DMMYQ9R)

Drug Name
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole
Synonyms
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole; 31659-42-4; 1h-imidazole, 4,5-dihydro-2-(3-nitrophenyl)-; CHEMBL457101; 4,5-Dihydro-2-(3-nitrophenyl)-1H-imidazole; EINECS 250-754-1; AC1LEYVJ; AC1Q1ZUC; 2-(m-nitrophenyl)imidazoline; IMI021; SCHEMBL12643294; CTK4G7541; DTXSID30185551; MolPort-006-126-327; ZINC121568; 2-(3-Nitrophenyl)-2-imidazoline; STK367845; BDBM50266032; BBL001160; AKOS005444754; MCULE-9494328291; T7684
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 191.19
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H9N3O2
IUPAC Name
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole
Canonical SMILES
C1CN=C(N1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)
InChIKey
YSCJJOXSVFNSPY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
720241
CAS Number
31659-42-4
TTD ID
D07YZD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.