NAV

Dansyllysine

识别

Generic Name
Dansyllysine
DrugBank Accession Number
DB04676
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 379.474
Monoisotopic: 379.156576993
Chemical Formula
C18H25N3O4S
Synonyms
  • DNS-lysine
  • N(epsilon)-Dansyl-L-lysine

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UIg alpha-2 chain C region Not Available Humans
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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毒性

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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 = 1 s / 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
Property Value Source
Water Solubility 0.0782 mg/mL ALOGPS
logP -0.68 ALOGPS
logP -0.45 Chemaxon
logS -3.7 ALOGPS
pKa (Strongest Acidic) 1.54 Chemaxon
pKa (Strongest Basic) 9.38 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 6 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 112.73 Å2 Chemaxon
Rotatable Bond Count 8 Chemaxon
Refractivity 101.88 m3·mol-1 Chemaxon
Polarizability 40.79 Å3 Chemaxon
Number of Rings 2 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.9508
Blood Brain Barrier + 0.6463
Caco-2 permeable - 0.6542
P-glycoprotein substrate Substrate 0.6493
P-glycoprotein inhibitor I Non-inhibitor 0.8682
P-glycoprotein inhibitor II Non-inhibitor 0.9037
Renal organic cation transporter Non-inhibitor 0.9117
CYP450 2C9 substrate Non-substrate 0.6806
CYP450 2D6 substrate Non-substrate 0.7991
CYP450 3A4 substrate Non-substrate 0.5349
CYP450 1A2 substrate Non-inhibitor 0.726
CYP450 2C9 inhibitor Non-inhibitor 0.6895
CYP450 2D6 inhibitor Non-inhibitor 0.8629
CYP450 2C19 inhibitor Non-inhibitor 0.7321
CYP450 3A4 inhibitor Non-inhibitor 0.6292
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7836
Ames test Non AMES toxic 0.6818
Carcinogenicity Non-carcinogens 0.7792
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.3401 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9434
hERG inhibition (predictor II) Non-inhibitor 0.6486
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Ig alpha-2 chain C region
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