General Information of the Compound
Compound ID
CP0016282
Compound Name
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
    Show/Hide
Synonyms
509093-47-4
CHEMBL379787
CTK8E9833
DTXSID50475143
GTPL5990
HMS3229G05
HMS3263A20
IRAK-1-4 Inhibitor I
IRAK-1-4InhibitorI
IRAK-1/4 Inhibitor
IRAK-1/4 Inhibitor I
IRAK-1/4 inhibitor
IRAK1/4 Inhibitor I
Interleukin-1 Receptor-Associated-Kinase-1/4 Inhibitor
MLS006010636
MolPort-028-617-757
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
QTCFYQHZJIIHBS-UHFFFAOYSA-N
SCHEMBL3600534
    Show/Hide
Structure
Formula
C20H21N5O4
Molecular Weight
395.419
Canonical SMILES
[O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2ccccc2n1CCN1CCOCC1
    Show/Hide
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)
    Show/Hide
InChIKey
QTCFYQHZJIIHBS-UHFFFAOYSA-N
Physicochemical Property
logP
2.529
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
102.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11983295
SID: 17434257
ChEMBL ID
CHEMBL379787
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 14689.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( IRAK-1/4 inhibitor )
Drug Name IRAK-1/4 inhibitor
Target(s)
IL-1 receptor-associated kinase 1 (IRAK1)
 Target Info 
Inhibitor
Renal carcinoma antigen NY-REN-64 (IRAK-4)
 Target Info 
Inhibitor