Details of the Drug

General Information of Drug (ID: DMHSORL)

Drug Name
2-(1H-pyrazol-3-yl)-1H-benzimidazole
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) 184.2
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H8N4
IUPAC Name
2-(1H-pyrazol-5-yl)-1H-benzimidazole
Canonical SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=NN3
InChI
InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
InChIKey
IYTGPPNUOLLGBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
763936
DrugBank ID
DB08065
TTD ID
D04YQF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora kinase A (AURKA) TTPS3C0 AURKA_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
Aurora kinase A (AURKA) DTT AURKA 9.41E-46 -1.78 -2.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.