Details of the Drug

General Information of Drug (ID: DM5QH4C)

Drug Name
PMID27998201-Compound-1
Indication
Disease Entry ICD 11 Status REF
Coronavirus infection 1D92 Patented [1]
Henipavirus Encephalitis 1D63 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.35
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C13H21N7O2
IUPAC Name
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
Canonical SMILES
CC(C)NC1=NC(=NC(=N1)N(CC(=O)OC)C#N)NC(C)C
InChI
InChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)6-10(21)22-5/h8-9H,6H2,1-5H3,(H2,15,16,17,18,19)
InChIKey
QYAYANIDXCPTDU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
826236
TTD ID
D0J0WG
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.