N,O-didansyl-L-tyrosine
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Identification
- Generic Name
- N,O-didansyl-L-tyrosine
- DrugBank Accession Number
- DB03157
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 647.761
Monoisotopic: 647.175991805 - Chemical Formula
- C33H33N3O7S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Escherichia coli (strain K12) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- 1-naphthalene sulfonamides / 1-naphthalene sulfonates / 1-naphthalene sulfonic acids and derivatives / Phenylpropanoic acids / Amphetamines and derivatives / Arylsulfonic acids and derivatives / Phenoxy compounds / Dialkylarylamines / Organosulfonic acid esters / Organosulfonamides show 8 more
- Substituents
- 1-naphthalene sulfonamide / 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 3-phenylpropanoic-acid / Amine / Amino acid / Aminosulfonyl compound / Amphetamine or derivatives / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives show 27 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LUBOPDUYHWABFG-NDEPHWFRSA-N
- InChI
- InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
- IUPAC Name
- (2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid
- SMILES
- [H]N([C@@H](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)C(O)=O)S(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446468
- PubChem Substance
- 46506313
- ChemSpider
- 393811
- BindingDB
- 50161779
- ChEMBL
- CHEMBL176072
- ZINC
- ZINC000024640039
- PDBe Ligand
- DDT
- PDB Entries
- 1jg0
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 0.000995 mg/mL ALOGPS logP 3.83 ALOGPS logP 3.72 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) 4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 133.32 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 174.95 m3·mol-1 Chemaxon Polarizability 68.08 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9273 Blood Brain Barrier + 0.5763 Caco-2 permeable - 0.6279 P-glycoprotein substrate Non-substrate 0.5059 P-glycoprotein inhibitor I Non-inhibitor 0.6607 P-glycoprotein inhibitor II Non-inhibitor 0.6063 Renal organic cation transporter Non-inhibitor 0.9312 CYP450 2C9 substrate Non-substrate 0.7122 CYP450 2D6 substrate Non-substrate 0.8092 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.5803 CYP450 2C9 inhibitor Non-inhibitor 0.5457 CYP450 2D6 inhibitor Non-inhibitor 0.8883 CYP450 2C19 inhibitor Non-inhibitor 0.5508 CYP450 3A4 inhibitor Non-inhibitor 0.5988 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5306 Ames test Non AMES toxic 0.6218 Carcinogenicity Carcinogens 0.6331 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5109 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8672 hERG inhibition (predictor II) Non-inhibitor 0.5749
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 234.9849 predictedDeepCCS 1.0 (2019) [M+H]+ 236.80978 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.5208 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 11, 2021 01:26