Identification
Name5-AMINO-NAPHTALENE-2-MONOSULFONATE
Accession NumberDB08238
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-31506 / NSC-4984
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII59G56TB11B
CAS numberNot Available
WeightAverage: 223.248
Monoisotopic: 223.030313849
Chemical FormulaC10H9NO3S
InChI KeyUWPJYQYRSWYIGZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
IUPAC Name
5-aminonaphthalene-2-sulfonic acid
SMILES
NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Fibroblast growth factor 1ProteinunknownNot AvailableHumanP05230 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.644 mg/mLALOGPS
logP-0.81ALOGPS
logP1.09ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)3.58ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.83 m3·mol-1ChemAxon
Polarizability21.72 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8641
Blood Brain Barrier+0.9114
Caco-2 permeable-0.5481
P-glycoprotein substrateNon-substrate0.8707
P-glycoprotein inhibitor INon-inhibitor0.9257
P-glycoprotein inhibitor IINon-inhibitor0.9077
Renal organic cation transporterNon-inhibitor0.9034
CYP450 2C9 substrateNon-substrate0.8004
CYP450 2D6 substrateNon-substrate0.6843
CYP450 3A4 substrateNon-substrate0.6897
CYP450 1A2 substrateNon-inhibitor0.8789
CYP450 2C9 inhibitorInhibitor0.5901
CYP450 2D6 inhibitorNon-inhibitor0.9462
CYP450 2C19 inhibitorInhibitor0.6496
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9169
Ames testNon AMES toxic0.9132
CarcinogenicityCarcinogens 0.7721
BiodegradationNot ready biodegradable0.9814
Rat acute toxicity1.2270 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9233
hERG inhibition (predictor II)Non-inhibitor0.8203
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassNaphthalenes
Direct Parent2-naphthalene sulfonates
Alternative Parents2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Primary aromatic amines / Sulfonyls / Organosulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents2-naphthalene sulfonic acid or derivatives / 2-naphthalene sulfonate / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Primary aromatic amine / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfonic acid / Sulfonyl / Organic nitrogen compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptorsaminonaphthalenesulfonic acid (CHEBI:44188 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
S100 protein binding
Specific Function:
Plays an important role in the regulation of cell survival, cell division, angiogenesis, cell differentiation and cell migration. Functions as potent mitogen in vitro.
Gene Name:
FGF1
Uniprot ID:
P05230
Molecular Weight:
17459.58 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Drug created on September 15, 2010 15:30 / Updated on June 24, 2017 13:28