Details of the Drug

General Information of Drug (ID: DM78UPQ)

Drug Name
1,3-Bis-(3-imidazolidin-2-yl-phenyl)-urea
Synonyms
Imidocarb; 27885-92-3; Imidocarbum; Imidocarbe; Imidocarbo; 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; Imidocarb [INN:BAN]; UNII-8USS3K0VDH; Imidocarbum [INN-Latin]; Imidocarbe [INN-French]; Imidocarbo [INN-Spanish]; 1,3-Bis(3-(2-imidazolin-2-yl)phenyl)urea; 1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff; C19H20N6O; TCMDC-124304; N,N'-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea; EINECS 248-711-7; 8USS3K0VDH; CARBANILIDE, 3,3'-DI-2-IMIDAZOLIN-2-YL-; BRN 0964732; CHEMBL427342; NSC 51189; Urea, N,N'-bis[3-(4,5-dihydro-
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) 348.4
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20N6O
IUPAC Name
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
Canonical SMILES
C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4
InChI
InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKey
SCEVFJUWLLRELN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21389
ChEBI ID
CHEMBL51804
CAS Number
27885-92-3
UNII
8USS3K0VDH
DrugBank ID
DB11521
TTD ID
D05QXU
VARIDT ID
DR00786
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors. J Med Chem. 2004 Sep 23;47(20):4818-28.