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]

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

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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
ChEBI ID: CHEMBL471496
CAS Number: 445430-59-1
TTD ID: D00YTQ

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Combinatorial Drugs (CBD)

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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]

Molecular Interaction Atlas (MIA)

MIA Detail

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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.