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
ChEBI ID
CHEMBL1288223
TTD ID
D0A5TD
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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]
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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
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.