General Information of the Compound
Compound ID
CP0709373
Compound Name
N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine hydrochloride
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Synonyms
-Aminoethyl)amino-1,8-dimethylimidazo[1,2-a]quinoxaline
26SU0NEF5F
4-(2&amp
445430-58-0
BDBM25919
BMS-345541
BMS-345541 (free base)
BMS-345541 free base
BMS-345541(free base)
BMS345541
C14H17N5
CHEBI:91340
CHEMBL249697
CTK8E9618
DTXSID60196216
GTPL5669
HMS2043P05
HMS3653F06
IKK Inhibitor III
IKK Inhibitor III, BMS-345541
KS-00001CRN
Kinome_3215
MolPort-035-395-836
N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine
PSPFQEBFYXJZEV-UHFFFAOYSA-N
SCHEMBL118886
UNII-26SU0NEF5F
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Structure
Formula
C14H18ClN5
Molecular Weight
291.786
Canonical SMILES
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
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InChI
InChI=1S/C14H17N5.ClH/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15;/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18);1H
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InChIKey
MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.29174
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
68.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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).

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PubChem ID
CID: 9926054
SID: 14898025
ChEMBL ID
CHEMBL471496
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: PT00877, Inhibitor of nuclear factor kappa-B kinase subunit beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 4000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 240 nM
2 IC50 = 300 nM
Clinical Information about the Compound
Drug 1 ( BMS-345541 )
Drug Name BMS-345541
Indication
Arthritis
Investigative