Details of the Drug

General Information of Drug (ID: DMWAKHD)

Drug Name
GNF-PF-3464
Synonyms
GNF-Pf-3464; MLS000080647; SMR000035446; 3-(4-bromophenyl)-8-(5-methylfuran-2-yl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile; AC1LDF42; MLS002584786; cid_666034; CHEMBL602213; BDBM54721; MolPort-002-638-170; HMS2390G20; CCG-29223; STK849599; AKOS001814539; AKOS022041133; MCULE-2552432292; SR-01000096914; SR-01000096914-1; 3-(4-bromophenyl)-8-(5-methylfuran-2-yl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
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) 430.3
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H16BrN3O2S
IUPAC Name
3-(4-bromophenyl)-8-(5-methylfuran-2-yl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
Canonical SMILES
CC1=CC=C(O1)C2CC(=O)N3CN(CSC3=C2C#N)C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H16BrN3O2S/c1-12-2-7-17(25-12)15-8-18(24)23-10-22(11-26-19(23)16(15)9-21)14-5-3-13(20)4-6-14/h2-7,15H,8,10-11H2,1H3
InChIKey
DCNZODDMKOTPHQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
666034
TTD ID
D00PVO
VARIDT ID
DR01045

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus NS3 helicase (HCV NS3) TTWXB3E POLG_HCV1 Inhibitor [1]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.