Details of the Drug

General Information of Drug (ID: DMLZ5TQ)

Drug Name
Hexamethylene amiloride
Synonyms
5-(N,N-Hexamethylene)amiloride; 5-HMA; BIDD; BSPBio_003443; C12H18ClN7O; DivK1c_006875; HMA; HMA-5; Hexamethyleneamiloride; KBioGR_001206; KBioSS_002076; Lopac-A-9561; Lopac0_000104; MLS002153208; N,N-HEXAMETHYLENEAMILORIDE; SPECTRUM1504215; SpecPlus_000779; Spectrum2_001669; Spectrum3_001662; Spectrum4_000623; Spectrum5_001388; Spectrum_001596
Indication
Disease Entry ICD 11 Status REF
Severe acute respiratory syndrome (SARS) 1D65 Preclinical [1]
Therapeutic Class
Antiviral Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.77
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H18ClN7O
IUPAC Name
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Canonical SMILES
C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N
InChI
InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKey
RQQJJXVETXFINY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1794
ChEBI ID
CHEBI:76400
CAS Number
1428-95-1
TTD ID
D0I7OF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SARS-CoV envelope small membrane protein (E) TTL3H2W VEMP_CVHSA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.