Details of the Drug

General Information of Drug (ID: DMNGY0E)

Drug Name
1-anilinonaphthalene-8-sulfonic acid
Synonyms CHEMBL471741; SCHEMBL3327539; BDBM50243721; 8-(Phenylamino)naphthalene-1-ol sulfate
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 299.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13NO3S
IUPAC Name
8-anilinonaphthalene-1-sulfonic acid
Canonical SMILES
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
InChIKey
FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1369
ChEBI ID
CHEBI:39708
CAS Number
82-76-8
DrugBank ID
DB04474
TTD ID
D0C7RS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid-binding protein 1 (FABP1) TTIV96N FABPL_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-1-acid glycoprotein 1 (ORM1) OTZKSBRE A1AG1_HUMAN Protein Interaction/Cellular Processes [2]
Apolipoprotein D (APOD) OTT77XW8 APOD_HUMAN Protein Interaction/Cellular Processes [2]
Complement component C8 gamma chain (C8G) OTZM027I CO8G_HUMAN Protein Interaction/Cellular Processes [2]
Glutathione S-transferase A1 (GSTA1) OTA7K5XA GSTA1_HUMAN Protein Interaction/Cellular Processes [3]
Glycodelin (PAEP) OTQA0NV4 PAEP_HUMAN Protein Interaction/Cellular Processes [2]
Lipocalin-1 (LCN1) OT8BWXTV LCN1_HUMAN Protein Interaction/Cellular Processes [2]
Neutrophil gelatinase-associated lipocalin (LCN2) OTSB42BR NGAL_HUMAN Protein Interaction/Cellular Processes [2]
Odorant-binding protein 2a (OBP2A) OTBIJ5TI OBP2A_HUMAN Protein Interaction/Cellular Processes [2]
Prostaglandin-H2 D-isomerase (PTGDS) OT71NN7C PTGDS_HUMAN Protein Interaction/Cellular Processes [2]
Protein AMBP (AMBP) OTLU8GU8 AMBP_HUMAN Protein Interaction/Cellular Processes [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Characterization of the drug binding specificity of rat liver fatty acid binding protein. J Med Chem. 2008 Jul 10;51(13):3755-64.
2 Comparative ligand-binding analysis of ten human lipocalins. Biochim Biophys Acta. 2006 Feb;1764(2):161-73. doi: 10.1016/j.bbapap.2005.12.006. Epub 2006 Jan 6.
3 Residue 219 impacts on the dynamics of the C-terminal region in glutathione transferase A1-1: implications for stability and catalytic and ligandin functions. Biochemistry. 2003 Dec 30;42(51):15326-32. doi: 10.1021/bi035671z.