Details of the Drug

General Information of Drug (ID: DMWCSQH)

Drug Name
SN-1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 461.6
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H31N5O4S
IUPAC Name
N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide
Canonical SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)NC(C)(C)C)C2=NC3=C(C(=O)N2)N(N=C3C(C)(C)C)C
InChI
InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
InChIKey
VMVZVLPMWCBOFI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135419200
ChEBI ID
CHEBI:120653
TTD ID
D0E9FD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mucolipin-3 (TRPML3) TT0NLAQ MCLN3_HUMAN Activator [2]
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. (Ligand id: 6401).
2 Small molecule activators of TRPML3. Chem Biol. 2010 Feb 26;17(2):135-48.