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]
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
PubChem CID
6918374
CAS Number
265986-98-9
TTD ID
D0NS9C

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]
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).