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
ChEBI ID
CHEMBL602213
TTD ID
D00PVO
VARIDT ID
DR01045
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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]
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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.