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Identification
NameTmr
Accession NumberDB03903  (EXPT02780)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 483.5152
Monoisotopic: 483.179420925
Chemical FormulaC28H25N3O5
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as neoflavenes. These are neoflavonoids with a structure based on a 4-phenylchromene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassNeoflavonoids
Sub ClassNeoflavenes
Direct ParentNeoflavenes
Alternative Parents
Substituents
  • Neoflavene
  • Xanthene
  • Dibenzopyran
  • 1-phenylpyrroline
  • 1-benzopyran
  • Benzopyran
  • Aminobenzoic acid or derivatives
  • Aminobenzoic acid
  • Benzoic acid
  • Benzoic acid or derivatives
  • Dialkylarylamine
  • Benzoyl
  • Maleimide
  • Dicarboximide
  • Benzenoid
  • Carboxylic acid imide, n-substituted
  • Monocyclic benzene moiety
  • Pyrroline
  • Pyrrole
  • Tertiary amine
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot 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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23