5-AMINO-NAPHTALENE-2-MONOSULFONATE

Identification

Name
5-AMINO-NAPHTALENE-2-MONOSULFONATE
Accession Number
DB08238
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-31506 / NSC-4984
Categories
Not Available
UNII
59G56TB11B
CAS number
Not Available
Weight
Average: 223.248
Monoisotopic: 223.030313849
Chemical Formula
C10H9NO3S
InChI Key
UWPJYQYRSWYIGZ-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8408
PubChem Substance
99444709
ChemSpider
8101
ChEBI
44188
ChEMBL
CHEMBL1234578
HET
N2M
PDB Entries
1hkn

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-00di-0190000000-516644fdcace34d81659

Taxonomy

Description
This compound belongs to the class of organic compounds 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
2-naphthalene sulfonates
Alternative Parents
2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfonic acid / Sulfonyl / Amine / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
aminonaphthalenesulfonic 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
Uniprot Name
Fibroblast growth factor 1
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 December 01, 2017 16:02