BMS-345541   

GtoPdb Ligand ID: 5669

Synonyms: BMS 345541 | BMS345541
Compound class: Synthetic organic
Comment: BMS-345541 is a selective allosteric inhibitor of both subunits (IKK-alpha and IKK-beta) of IκB kinase (IKK) [1]. Has anti-inflammatory activity.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 68.24
Molecular weight 255.15
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCNc1nc2ccc(cc2n2c1ncc2C)C
Isomeric SMILES NCCNc1nc2ccc(cc2n2c1ncc2C)C
InChI InChI=1S/C14H17N5/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)
InChI Key PSPFQEBFYXJZEV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-aminoethyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4-amine
Synonyms
BMS 345541 | BMS345541
Database Links
CAS Registry No. 547757-23-3
ChEMBL Ligand CHEMBL249697
GtoPdb PubChem SID 178102297
PubChem CID 9813758
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Wikipedia BMS-345541