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Identification
NameTmr
Accession NumberDB03903  (EXPT02780)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 483.5152
Monoisotopic: 483.179420925
Chemical FormulaC28H25N3O5
InChI KeyKGFLZYXDJDOIEE-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassNeoflavonoids
SubclassNeoflavenes
Direct parentNeoflavenes
Alternative parentsXanthenes; Phenylpyrrolines; Aminobenzoic Acid Derivatives; Benzoic Acids; Benzoyl Derivatives; Alkyl Aryl Ethers; N-substituted Carboxylic Acid Imides; Tertiary Carboxylic Acid Amides; Pyrroles; Tertiary Amines; Carboxylic Acids; Enamines; Enolates; Polyamines
Substituentsdibenzopyran; xanthene; 1-phenylpyrroline; aminobenzoate; benzopyran; benzoic acid or derivative; benzoic acid; benzoyl; alkyl aryl ether; carboxylic acid imide, n-substituted; benzene; tertiary carboxylic acid amide; pyrrole; carboxylic acid imide; pyrroline; carboxamide group; tertiary amine; carboxylic acid derivative; polyamine; enolate; enamine; carboxylic acid; organonitrogen compound; amine
Classification descriptionThis compound belongs to the neoflavenes. These are neoflavonoids whose structure is based on a 4-phenylchromene skeleton.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
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 substrate Non-inhibitor 0.6003
CYP450 2D6 substrate Non-inhibitor 0.8183
CYP450 2C19 substrate Non-inhibitor 0.5237
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.99e-02 g/lALOGPS
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 area90.39ChemAxon
rotatable bond count5ChemAxon
refractivity150.85ChemAxon
polarizability52.5ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
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 ReferenceNot Available
External Links
ResourceLink
PubChem Compound5289288
PubChem Substance46506730
ChemSpider4451283
HETRHO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Actin, alpha skeletal muscle

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Actin, alpha skeletal muscle P68133 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23