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Identification
Name Tmr
Accession Number DB03903 (EXPT02780)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number Not Available
Weight Average: 483.5152
Monoisotopic: 483.179420925
Chemical Formula C28H25N3O5
InChI Key InChIKey=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)
Plain Text
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
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action 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
Toxicity Not Available
Affected organisms Not Available
Pathways 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
Property Value Source
water solubility 1.99e-02 g/l 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 ChemAxon
rotatable bond count 5 ChemAxon
refractivity 150.85 ChemAxon
polarizability 52.5 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 5289288 Link_out
PubChem Substance 46506730 Link_out
ChemSpider 4451283 Link_out
HET RHO Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Actin, alpha skeletal muscle

Pharmacological action: unknown

Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells

Organism class: human
UniProt ID: P68133 Link_out
Gene: ACTA1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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
  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
  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
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:22