Details of the Drug

General Information of Drug (ID: DM7D519)

Drug Name

BMS-345541

Synonyms

445430-58-0; BMS345541; BMS-345541 free base; BMS-345541 (free base); UNII-26SU0NEF5F; N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine; 26SU0NEF5F; IKK Inhibitor III, BMS-345541; C14H17N5; 4-(2& -Aminoethyl)amino-1,8-dimethylimidazo[1,2-a]quinoxaline; BMS-345541(free base); IKK Inhibitor III; Kinome_3215; SCHEMBL118886; GTPL5669; CHEMBL249697; CTK8E9618; KS-00001CRN; CHEBI:91340; BDBM25919; DTXSID60196216; PSPFQEBFYXJZEV-UHFFFAOYSA-N; MolPort-035-395-836; HMS3653F06; HMS2043P05

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

291.78

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C14H18ClN5
IUPAC Name: N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine;hydrochloride
Canonical SMILES: CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl
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
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9926054
CAS Number: 445430-59-1
TTD ID: D00YTQ

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase (IKK)	TTRPDBG	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5669).
2	A highly selective inhibitor of I kappa B kinase, BMS-345541, blocks both joint inflammation and destruction in collagen-induced arthritis in mice. Arthritis Rheum. 2003 Sep;48(9):2652-9.