Details of the Drug

General Information of Drug (ID: DMITE1A)

Drug Name
NSC-339583
Synonyms NSC-339583; NSC339583; AC1L8WD5; CHEMBL608553; ZINC31960099
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) 382.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H22N2O5
IUPAC Name
1,4-dihydroxy-2-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
Canonical SMILES
C1COCCN1CCCNC2=CC(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O
InChI
InChI=1S/C21H22N2O5/c24-16-12-15(22-6-3-7-23-8-10-28-11-9-23)21(27)18-17(16)19(25)13-4-1-2-5-14(13)20(18)26/h1-2,4-5,12,22,24,27H,3,6-11H2
InChIKey
RKTZEDQWXDOHSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
433916
CAS Number
126869-09-8
TTD ID
D0L3VV

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.