Identification
- Generic Name
- Tyrosinal
- DrugBank Accession Number
- DB03978
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Tyrosinal (DB03978)
- Weight
- Average: 165.1891
Monoisotopic: 165.078978601 - Chemical Formula
- C9H11NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine--tRNA ligase Not Available APMV UTyrosine--tRNA ligase, cytoplasmic Not Available Humans UTyrosine--tRNA ligase Not Available Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) UPseudomonalisin Not Available Pseudomonas sp. (strain 101) - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Aldehydes
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aldehyde / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DXGAIOIQACHYRK-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-hydroxyphenyl)propanal
- SMILES
- [H][C@](N)(CC1=CC=C(O)C=C1)C=O
References
Clinical Trials
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 2.77 mg/mL ALOGPS logP -0.08 ALOGPS logP 0.48 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.51 Chemaxon pKa (Strongest Basic) 7.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.17 m3·mol-1 Chemaxon Polarizability 17.22 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9959 Blood Brain Barrier - 0.6633 Caco-2 permeable + 0.6715 P-glycoprotein substrate Non-substrate 0.7073 P-glycoprotein inhibitor I Non-inhibitor 0.984 P-glycoprotein inhibitor II Non-inhibitor 0.9559 Renal organic cation transporter Non-inhibitor 0.8584 CYP450 2C9 substrate Non-substrate 0.8199 CYP450 2D6 substrate Non-substrate 0.5949 CYP450 3A4 substrate Non-substrate 0.7635 CYP450 1A2 substrate Non-inhibitor 0.8895 CYP450 2C9 inhibitor Non-inhibitor 0.9735 CYP450 2D6 inhibitor Non-inhibitor 0.9165 CYP450 2C19 inhibitor Non-inhibitor 0.7944 CYP450 3A4 inhibitor Non-inhibitor 0.8084 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8816 Ames test Non AMES toxic 0.8095 Carcinogenicity Non-carcinogens 0.8196 Biodegradation Not ready biodegradable 0.5285 Rat acute toxicity 2.4638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9318 hERG inhibition (predictor II) Non-inhibitor 0.9567
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a70-5900000000-28e205ea0a89ab45a1e5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0900000000-3a1443dc13a3203180a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0cdi-7900000000-cd8b09f291273d2ec8bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-1900000000-14481255be6b2cc4f131 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0api-4900000000-d80aa91452c0989d173d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9400000000-7f2011fb17c5d1d7f279 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9300000000-0b370bd0b6a248bd60a7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.72334 predictedDeepCCS 1.0 (2019) [M+H]+ 139.11891 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.24178 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- APMV
- Pharmacological action
- Unknown
- General Function
- Tyrosine-trna ligase activity
- Specific Function
- Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
- Gene Name
- YARS
- Uniprot ID
- Q5UPJ7
- Uniprot Name
- Tyrosine--tRNA ligase
- Molecular Weight
- 39722.195 Da
References
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tyrosine-trna ligase activity
- Specific Function
- Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
- Gene Name
- YARS
- Uniprot ID
- P54577
- Uniprot Name
- Tyrosine--tRNA ligase, cytoplasmic
- Molecular Weight
- 59143.025 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
- Pharmacological action
- Unknown
- General Function
- Tyrosine-trna ligase activity
- Specific Function
- Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
- Gene Name
- tyrS
- Uniprot ID
- P83453
- Uniprot Name
- Tyrosine--tRNA ligase
- Molecular Weight
- 48717.765 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Kind
- Protein
- Organism
- Pseudomonas sp. (strain 101)
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- pcp
- Uniprot ID
- P42790
- Uniprot Name
- Pseudomonalisin
- Molecular Weight
- 61072.27 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52