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
CHEMBL11417
CAS Number
3930-19-6
TTD ID
D02ZNQ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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).