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5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)

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Identification

Generic Name
5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)
DrugBank Accession Number
DB07376
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 251.302
Monoisotopic: 251.061613977
Chemical Formula
C12H13NO3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
UCoagulation factor VIINot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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
1-naphthalene sulfonates
Alternative Parents
1-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Dialkylarylamines / Sulfonyls / Organosulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Amine / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Dialkylarylamine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BBEQQKBWUHCIOU-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
IUPAC Name
5-(dimethylamino)naphthalene-1-sulfonic acid
SMILES
CN(C)C1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

References

General References
Not Available
PubChem Compound
1792
PubChem Substance
99443847
ChemSpider
1726
ZINC
ZINC000002140948
PDBe Ligand
ANS
PDB Entries
4gvc / 4gvd / 4nxr

Clinical Trials

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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 Solubility0.545 mg/mLALOGPS
logP0.73ALOGPS
logP1.21Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-1.9Chemaxon
pKa (Strongest Basic)4.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.56 m3·mol-1Chemaxon
Polarizability25.42 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8784
Blood Brain Barrier+0.9157
Caco-2 permeable-0.5569
P-glycoprotein substrateNon-substrate0.8102
P-glycoprotein inhibitor INon-inhibitor0.7193
P-glycoprotein inhibitor IINon-inhibitor0.859
Renal organic cation transporterNon-inhibitor0.8619
CYP450 2C9 substrateNon-substrate0.6944
CYP450 2D6 substrateNon-substrate0.7749
CYP450 3A4 substrateNon-substrate0.5503
CYP450 1A2 substrateNon-inhibitor0.6139
CYP450 2C9 inhibitorNon-inhibitor0.5089
CYP450 2D6 inhibitorNon-inhibitor0.9141
CYP450 2C19 inhibitorInhibitor0.6123
CYP450 3A4 inhibitorNon-inhibitor0.8267
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5916
Ames testNon AMES toxic0.8153
CarcinogenicityCarcinogens 0.8684
BiodegradationNot ready biodegradable0.9898
Rat acute toxicity2.0776 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8688
hERG inhibition (predictor II)Non-inhibitor0.675
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-MSsplash10-0fl0-3970000000-66ff5e3c9fba58054659
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-ab830b0c9813e8f7990b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1090000000-849a6aaab0189d7a1249
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-1890000000-4931a906a552d1d17483
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2090000000-aaa9d83007dfffc9c279
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-ed3cf53f3dc9455901f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-9700000000-0a1ac5a97f41455947ae
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.8030617
predicted
DarkChem Lite v0.1.0
[M-H]-152.11278
predicted
DeepCCS 1.0 (2019)
[M+H]+163.0911617
predicted
DarkChem Lite v0.1.0
[M+H]+154.47081
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.56406
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
Calcium ion binding
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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. [Article]
Details2. Coagulation factor VII
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium
Specific Function
Calcium ion binding
Gene Name
F7
Uniprot ID
P08709
Uniprot Name
Coagulation factor VII
Molecular Weight
51593.465 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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52