Details of the Drug

General Information of Drug (ID: DMX0VQN)

Drug Name
NSC-73410
Synonyms
NSC-73410; CHEMBL435920; 5138-23-8; NSC73410; Alizarine Saphirol SE; NCIOpen2_008926; SCHEMBL10706301; DTXSID50274577; ZINC3846907; 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid; AC1L2850; BDBM50195862; 2-Anthracenesulfonic acid,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-
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) 350.31
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C14H10N2O7S
IUPAC Name
4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Canonical SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)N)O
InChI
InChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23)
InChIKey
SPHQXPPVJCWUGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16528
ChEBI ID
CHEMBL435920
CAS Number
5138-23-8
TTD ID
D07JNQ
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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 characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.