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
Structure
3D MOL is unavailable 2D MOL
#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
ChEBI ID
CHEMBL379787
CAS Number
509093-47-4
TTD ID
D0I2FZ
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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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.