Tl-3-093
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Identification
- Generic Name
- Tl-3-093
- DrugBank Accession Number
- DB01891
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 455.5466
Monoisotopic: 455.242021181 - Chemical Formula
- C25H33N3O5
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPol polyprotein Not Available FIV UGag-Pol polyprotein Not Available - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Valine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Amphetamines and derivatives / Benzyloxycarbonyls / N-acyl amines / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives show 6 more
- Substituents
- Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QLOIOASGERKBSU-NYVOZVTQSA-N
- InChI
- InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
- SMILES
- [H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444425
- PubChem Substance
- 46508148
- ChemSpider
- 392362
- ZINC
- ZINC000015284458
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 0.00941 mg/mL ALOGPS logP 1.87 ALOGPS logP 2.73 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.46 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.76 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 124.52 m3·mol-1 Chemaxon Polarizability 48.58 Å3 Chemaxon Number of Rings 2 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 + 0.9011 Blood Brain Barrier - 0.7226 Caco-2 permeable - 0.7338 P-glycoprotein substrate Substrate 0.6351 P-glycoprotein inhibitor I Non-inhibitor 0.646 P-glycoprotein inhibitor II Non-inhibitor 0.9089 Renal organic cation transporter Non-inhibitor 0.9428 CYP450 2C9 substrate Non-substrate 0.7663 CYP450 2D6 substrate Non-substrate 0.8256 CYP450 3A4 substrate Non-substrate 0.5988 CYP450 1A2 substrate Non-inhibitor 0.7977 CYP450 2C9 inhibitor Non-inhibitor 0.7609 CYP450 2D6 inhibitor Non-inhibitor 0.8575 CYP450 2C19 inhibitor Non-inhibitor 0.7468 CYP450 3A4 inhibitor Inhibitor 0.7377 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7372 Ames test Non AMES toxic 0.8218 Carcinogenicity Non-carcinogens 0.7869 Biodegradation Not ready biodegradable 0.9176 Rat acute toxicity 2.1277 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9898 hERG inhibition (predictor II) Non-inhibitor 0.9018
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-3569300000-c465235b28ccf36050dd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01c3-4539200000-87838dc4b91b7a4ea966 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-6921000000-93660c555a85e097e482 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9722000000-3ac96c36a5c19af8196c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9411000000-955332b1c42c36954319 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9311000000-d48ad34ba178e65e91a4 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]- 199.13232 predictedDeepCCS 1.0 (2019) [M+H]+ 201.13455 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.87497 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPol polyprotein
- Kind
- Protein
- Organism
- FIV
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- During replicative cycle of retroviruses, the reverse-transcribed viral DNA is integrated into the host chromosome by the viral integrase enzyme. RNase H activity is associated with the reverse tra...
- Gene Name
- pol
- Uniprot ID
- P16088
- Uniprot Name
- Pol polyprotein
- Molecular Weight
- 127493.025 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]
2. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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