Details of the Drug

General Information of Drug (ID: DMOQBGP)

• Drug Name: IRAK-1/4 inhibitor
• Synonyms: IRAK-1-4 Inhibitor I; 509093-47-4; IRAK-1/4 Inhibitor I; IRAK-1/4 Inhibitor; Interleukin-1 Receptor-Associated-Kinase-1/4 Inhibitor; CHEMBL379787; N-(2-Morpholinylethyl)-2-(3-nitrobenzoylamido)-benzimidazole; N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide; N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]-3-nitrobenzamide; IRAK-1-4InhibitorI; IRAK1/4 Inhibitor I; MLS006010636; SCHEMBL3600534; GTPL5990; CTK8E9833; DTXSID50475143; QTCFYQHZJIIHBS-UHFFFAOYSA-N; MolPort-028-617-757; HMS3263A20; HMS3229G05

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); 395.4
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C20H21N5O4
  IUPAC Name: N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
  Canonical SMILES: C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
  InChI: InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
  InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11983295
  CAS Number: 509093-47-4
  TTD ID: D0I2FZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
IL-1 receptor-associated kinase 1 (IRAK1)	TTXAJWN	IRAK1_HUMAN	Inhibitor	[1]
Renal carcinoma antigen NY-REN-64 (IRAK-4)	TTKFVXR	IRAK4_HUMAN	Inhibitor	[1]

References

• [1] Discovery and initial SAR of inhibitors of interleukin-1 receptor-associated kinase-4. Bioorg Med Chem Lett. 2006 Jun 1;16(11):2842-5.