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
CHEMBL501701
CAS Number
1428-95-1
TTD ID
D0I7OF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.