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
CHEMBL285527
CAS Number
82-76-8
UNII
630I4V6051
DrugBank ID
DB04474
TTD ID
D0C7RS
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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
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]
Glycodelin (PAEP) OTQA0NV4 PAEP_HUMAN Protein Interaction/Cellular Processes [2]
Lipocalin-1 (LCN1) OT8BWXTV LCN1_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]
Transthyretin OTAFXQRA TTHY_HUMAN Protein Interaction/Cellular Processes [3]
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 Sulfated metabolites of polychlorinated biphenyls are high-affinity ligands for the thyroid hormone transport protein transthyretin. Environ Health Perspect. 2013 Jun;121(6):657-62. doi: 10.1289/ehp.1206198. Epub 2013 Apr 12.