Details of the Drug

General Information of Drug (ID: DMFXEIK)

Drug Name
NSC-621351
Synonyms
NSC-621351; CHEMBL1288223; NSC621351; AC1L7FC6; AC1Q4O4K; BDBM50332183; NCI60_006226; 2-(2-fluorophenyl)-4-naphthalen-2-yl-2,3-dihydro-1,5-benzothiazepine; 2-(2-fluorophenyl)-4-(naphthalen-2-yl)-2,3-dihydro-1,5-benzothiazepine
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): 1 Molecular Weight (mw) 383.5
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H18FNS
IUPAC Name
2-(2-fluorophenyl)-4-naphthalen-2-yl-2,3-dihydro-1,5-benzothiazepine
Canonical SMILES
C1C(SC2=CC=CC=C2N=C1C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5F
InChI
InChI=1S/C25H18FNS/c26-21-10-4-3-9-20(21)25-16-23(27-22-11-5-6-12-24(22)28-25)19-14-13-17-7-1-2-8-18(17)15-19/h1-15,25H,16H2
InChIKey
WXTPJZLDXSZFPY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
359787
TTD ID
D0A5TD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 1 (NQO1) TT8XK6L NQO1_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
Quinone reductase 1 (NQO1) DTT NQO1 2.05E-04 0.89 2.67
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.