Identification

Generic Name
Dansyllysine
DrugBank Accession Number
DB04676
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 379.474
Monoisotopic: 379.156576993
Chemical Formula
C18H25N3O4S
Synonyms
  • DNS-lysine
  • N(epsilon)-Dansyl-L-lysine

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg alpha-2 chain C regionNot 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
Adverseeffects
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) 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 sulfonic acids and derivatives
Alternative Parents
1-naphthalene sulfonamides / L-alpha-amino acids / Medium-chain fatty acids / Dialkylarylamines / Organosulfonamides / Aminosulfonyl compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
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Substituents
1-naphthalene sulfonamide / 1-naphthalene sulfonic acid or derivatives / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homopolycyclic compound / Carbonyl group
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Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, L-lysine derivative (CHEBI:42024)
Affected organisms
Not Available

Chemical Identifiers

UNII
EFF64524YR
CAS number
1101-84-4
InChI Key
VQPRNSWQIAHPMS-HNNXBMFYSA-N
InChI
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
IUPAC Name
(2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
121945
PubChem Substance
46504663
ChemSpider
108787
ChEBI
42024
ZINC
ZINC000002545087
PDBe Ligand
DNS
PDB Entries
1wz1 / 2k6r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0782 mg/mLALOGPS
logP-0.68ALOGPS
logP-0.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.73 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity101.88 m3·mol-1ChemAxon
Polarizability40.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9508
Blood Brain Barrier+0.6463
Caco-2 permeable-0.6542
P-glycoprotein substrateSubstrate0.6493
P-glycoprotein inhibitor INon-inhibitor0.8682
P-glycoprotein inhibitor IINon-inhibitor0.9037
Renal organic cation transporterNon-inhibitor0.9117
CYP450 2C9 substrateNon-substrate0.6806
CYP450 2D6 substrateNon-substrate0.7991
CYP450 3A4 substrateNon-substrate0.5349
CYP450 1A2 substrateNon-inhibitor0.726
CYP450 2C9 inhibitorNon-inhibitor0.6895
CYP450 2D6 inhibitorNon-inhibitor0.8629
CYP450 2C19 inhibitorNon-inhibitor0.7321
CYP450 3A4 inhibitorNon-inhibitor0.6292
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7836
Ames testNon AMES toxic0.6818
CarcinogenicityNon-carcinogens0.7792
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3401 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9434
hERG inhibition (predictor II)Non-inhibitor0.6486
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 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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Antigen binding
Specific Function
Ig alpha is the major immunoglobulin class in body secretions. It may serve both to defend against local infection and to prevent access of foreign antigens to the general immunologic system.
Gene Name
IGHA2
Uniprot ID
P01877
Uniprot Name
Ig alpha-2 chain C region
Molecular Weight
36526.005 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 11, 2007 17:49 / Updated at June 12, 2020 16:52