Details of the Drug

General Information of Drug (ID: DML4DQ3)

Drug Name

BIIB-513

Synonyms

NHE-1 inhibitors (myocardial infarction/reperfusion injury); NHE-1 inhibitors (myocardial infarction/reperfusion injury), Boehringer Ingelheim

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

515.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C19H25N5O8S2
IUPAC Name: N-(diaminomethylidene)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methylsulfonylbenzamide;methanesulfonic acid
Canonical SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCN(CC2)C(=O)C3=CC=CO3.CS(=O)(=O)O
InChI: InChI=1S/C18H21N5O5S.CH4O3S/c1-29(26,27)15-11-12(16(24)21-18(19)20)4-5-13(15)22-6-8-23(9-7-22)17(25)14-3-2-10-28-14;1-5(2,3)4/h2-5,10-11H,6-9H2,1H3,(H4,19,20,21,24);1H3,(H,2,3,4)
InChIKey: CIZHNWRBNREPCL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium/hydrogen exchanger 1 (SLC9A1)	TTGSEFH	SL9A1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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. (Target id: 948).