Identification

Name
Tmr
Accession Number
DB03903  (EXPT02780)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 483.5152
Monoisotopic: 483.179420925
Chemical Formula
C28H25N3O5
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UActin, alpha skeletal muscleNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
PubChem Compound
5289288
PubChem Substance
46506730
ChemSpider
4451283
HET
RHO
PDB Entries
1j6z / 1nwk

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0199 mg/mLALOGPS
logP3.97ALOGPS
logP-0.098ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)7.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.39 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity150.85 m3·mol-1ChemAxon
Polarizability52.5 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9611
Blood Brain Barrier-0.6505
Caco-2 permeable+0.548
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor IInhibitor0.6479
P-glycoprotein inhibitor IIInhibitor0.7164
Renal organic cation transporterNon-inhibitor0.9096
CYP450 2C9 substrateNon-substrate0.7769
CYP450 2D6 substrateNon-substrate0.8458
CYP450 3A4 substrateSubstrate0.6904
CYP450 1A2 substrateNon-inhibitor0.6644
CYP450 2C9 inhibitorNon-inhibitor0.6003
CYP450 2D6 inhibitorNon-inhibitor0.8183
CYP450 2C19 inhibitorNon-inhibitor0.5237
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7307
Ames testNon AMES toxic0.5912
CarcinogenicityNon-carcinogens0.8213
BiodegradationNot ready biodegradable0.8034
Rat acute toxicity2.8174 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9661
hERG inhibition (predictor II)Non-inhibitor0.7998
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Neoflavene / Dibenzopyran / Xanthene / Acylaminobenzoic acid or derivatives / 1-phenylpyrroline / Benzopyran / 1-benzopyran / Benzoic acid or derivatives / Benzoic acid / Benzoyl
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:20