Details of the Drug

General Information of Drug (ID: DM0HOEA)

Drug Name
streptonigrin
Synonyms rufocromomycin; bruneomycin; nigrin; valacidin; NSC-45383
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): 2 Molecular Weight (mw) 506.5
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C25H22N4O8
IUPAC Name
5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid
Canonical SMILES
CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O
InChI
InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
InChIKey
PVYJZLYGTZKPJE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5298
ChEBI ID
CHEBI:9287
CAS Number
3930-19-6
TTD ID
D02ZNQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peptidyl arginine deiminase type III (PADI3) TTSCHFW PADI3_HUMAN Inhibitor [2]
Peptidyl arginine deiminase type IV (PADI4) TTQHAXM PADI4_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
NAD(P)H dehydrogenase 1 (NQO1) OTZGGIVK NQO1_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A fluopol-ABPP HTS assay to identify PAD inhibitors. Chem Commun (Camb). 2010 Oct 14;46(38):7175-7.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2878).
3 Modulation of the toxicity and macromolecular binding of benzene metabolites by NAD(P)H:Quinone oxidoreductase in transfected HL-60 cells. Chem Res Toxicol. 1999 Jun;12(6):467-75. doi: 10.1021/tx9800811.