Details of the Drug

General Information of Drug (ID: DMM9PDR)

Drug Name
NSC-224124
Synonyms
NSC224124; NSC-224124; CHEMBL223007; 57999-04-9; NCIMech_000322; AC1L7M0Y; SCHEMBL13856922; DTXSID40310276; ZINC5566508; CCG-35599; BDBM50195851; NCI60_001848; [3-(carbamoyloxymethyl)-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl]methyl carbamate
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) 336.25
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C14H12N2O8
IUPAC Name
[3-(carbamoyloxymethyl)-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl]methyl carbamate
Canonical SMILES
C1=CC(=O)C2=C(C(=C(C(=C2C1=O)O)COC(=O)N)COC(=O)N)O
InChI
InChI=1S/C14H12N2O8/c15-13(21)23-3-5-6(4-24-14(16)22)12(20)10-8(18)2-1-7(17)9(10)11(5)19/h1-2,19-20H,3-4H2,(H2,15,21)(H2,16,22)
InChIKey
VCZBTSKVAAVCJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
312765
CAS Number
57999-04-9
TTD ID
D07MGN

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 characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.