Tmr
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Identification
- Generic Name
- Tmr
- DrugBank Accession Number
- DB03903
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 483.5152
Monoisotopic: 483.179420925 - Chemical Formula
- C28H25N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActin, alpha skeletal muscle 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
- 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 neoflavenes. These are neoflavonoids with a structure based on a 4-phenylchromene skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Neoflavonoids
- Sub Class
- Neoflavenes
- Direct Parent
- Neoflavenes
- Alternative Parents
- Xanthenes / Acylaminobenzoic acid and derivatives / Phenylpyrrolines / Benzoic acids / Benzoyl derivatives / Dialkylarylamines / Maleimides / N-substituted carboxylic acid imides / Pyrroles / Dicarboximides show 11 more
- Substituents
- 1-benzopyran / 1-phenylpyrroline / Acylaminobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoic acid show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KGFLZYXDJDOIEE-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
- IUPAC Name
- 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
- SMILES
- CN(C)C1=CCC2=C(C3=CC=C(C=C3OC2=C1)N(C)C)C1=CC=C(C=C1C(O)=O)N1C(=O)C=CC1=O
References
- Synthesis Reference
Cherng-Chyi Han, Rodney Lee, "Method to make small isolated features with pseudo-planarization for TMR and MRAM applications." U.S. Patent US20050112902, issued May 26, 2005.
US20050112902- General References
- Not Available
- External Links
- PDB Entries
- 1j6z / 1nwk
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 0.0199 mg/mL ALOGPS logP 3.97 ALOGPS logP -0.098 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.72 Chemaxon pKa (Strongest Basic) 7.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 90.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 150.85 m3·mol-1 Chemaxon Polarizability 52.39 Å3 Chemaxon Number of Rings 5 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 + 0.9611 Blood Brain Barrier - 0.6505 Caco-2 permeable + 0.548 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Inhibitor 0.6479 P-glycoprotein inhibitor II Inhibitor 0.7164 Renal organic cation transporter Non-inhibitor 0.9096 CYP450 2C9 substrate Non-substrate 0.7769 CYP450 2D6 substrate Non-substrate 0.8458 CYP450 3A4 substrate Substrate 0.6904 CYP450 1A2 substrate Non-inhibitor 0.6644 CYP450 2C9 inhibitor Non-inhibitor 0.6003 CYP450 2D6 inhibitor Non-inhibitor 0.8183 CYP450 2C19 inhibitor Non-inhibitor 0.5237 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7307 Ames test Non AMES toxic 0.5912 Carcinogenicity Non-carcinogens 0.8213 Biodegradation Not ready biodegradable 0.8034 Rat acute toxicity 2.8174 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9661 hERG inhibition (predictor II) Non-inhibitor 0.7998
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-fead81d716d4e286d72e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-9000500000-99d2a0760ae7a7895c67 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0002900000-637f5ccccd89c556873f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-0000900000-536b91ecbe07d230a956 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fek-5005900000-409ffde8a125f8da53c6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0wmr-0002900000-1b47e77b3c0fcc044504 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]- 243.0423244 predictedDarkChem Lite v0.1.0 [M-H]- 209.17107 predictedDeepCCS 1.0 (2019) [M+H]+ 245.1121244 predictedDarkChem Lite v0.1.0 [M+H]+ 211.56664 predictedDeepCCS 1.0 (2019) [M+Na]+ 243.6957244 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.47916 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActin, alpha skeletal muscle
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
- Gene Name
- ACTA1
- Uniprot ID
- P68133
- Uniprot Name
- Actin, alpha skeletal muscle
- Molecular Weight
- 42050.67 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