NAV

N-DODECANOYL-L-TYROSINE

Identification

Generic Name
N-DODECANOYL-L-TYROSINE
DrugBank Accession Number
DB08275
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 363.491
Monoisotopic: 363.240958549
Chemical Formula
C21H33NO4
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
ULong-chain N-acyl amino acid synthaseNot Availableuncultured bacterium CSLC2
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 tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Tyrosine and derivatives
Alternative Parents
Phenylalanine and derivatives / N-acyl-L-alpha-amino acids / Phenylpropanoic acids / Amphetamines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / N-acyl amines / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 4 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VQH3Z7D3LC
CAS number
Not Available
InChI Key
SVQAZCRYIXURJT-IBGZPJMESA-N
InChI
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
IUPAC Name
(2S)-2-dodecanamido-3-(4-hydroxyphenyl)propanoic acid
SMILES
[H][C@@](CC1=CC=C(O)C=C1)(NC(=O)CCCCCCCCCCC)C(O)=O

References

General References
Not Available
PubChem Compound
6710104
PubChem Substance
99444746
ChemSpider
5142256
PDBe Ligand
NLT
PDB Entries
2g0b

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 Solubility0.00427 mg/mLALOGPS
logP4.9ALOGPS
logP5.29Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.85Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.63 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity102.58 m3·mol-1Chemaxon
Polarizability42.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9272
Blood Brain Barrier+0.5413
Caco-2 permeable-0.7339
P-glycoprotein substrateSubstrate0.6302
P-glycoprotein inhibitor INon-inhibitor0.9746
P-glycoprotein inhibitor IINon-inhibitor0.9664
Renal organic cation transporterNon-inhibitor0.9293
CYP450 2C9 substrateNon-substrate0.7671
CYP450 2D6 substrateNon-substrate0.7902
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8148
CYP450 2C9 inhibitorNon-inhibitor0.8728
CYP450 2D6 inhibitorNon-inhibitor0.8093
CYP450 2C19 inhibitorNon-inhibitor0.587
CYP450 3A4 inhibitorNon-inhibitor0.7009
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9057
Ames testNon AMES toxic0.938
CarcinogenicityNon-carcinogens0.9548
BiodegradationReady biodegradable0.6168
Rat acute toxicity2.2586 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9511
hERG inhibition (predictor II)Non-inhibitor0.893
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/MSsplash10-03e9-0907000000-d27a4980e9b66e8aec14
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-aa45a6f31662263c6913
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01x3-3903000000-1ccb76340e76eb1238b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06sr-2923000000-e5b37d226e4646f408ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0233-4930000000-42d7ed1061cd28be2632
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-8900000000-5e1a2cfd009016f9f08f
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]-207.5201677
predicted
DarkChem Lite v0.1.0
[M-H]-206.1837677
predicted
DarkChem Lite v0.1.0
[M-H]-181.97395
predicted
DeepCCS 1.0 (2019)
[M+H]+206.8231677
predicted
DarkChem Lite v0.1.0
[M+H]+206.2157677
predicted
DarkChem Lite v0.1.0
[M+H]+184.33229
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.4421677
predicted
DarkChem Lite v0.1.0
[M+Na]+206.4727677
predicted
DarkChem Lite v0.1.0
[M+Na]+190.51021
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Long-chain N-acyl amino acid synthase
Kind
Protein
Organism
uncultured bacterium CSLC2
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q8KNZ7
Uniprot Name
Long-chain N-acyl amino acid synthase
Molecular Weight
21615.425 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 21:30 / Updated at June 12, 2020 16:52