You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name17-Dmag
Accession NumberDB03080  (EXPT01979)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 616.7455
Monoisotopic: 616.347214532
Chemical FormulaC32H48N4O8
InChI KeyKUFRQPKVAWMTJO-QSTRRNJOSA-N
InChI
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1
IUPAC Name
(8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
SMILES
CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentp-Quinones
Alternative parentsp-Benzoquinones; Tertiary Amines; Secondary Carboxylic Acid Amides; Secondary Alcohols; Carbamic Acids and Derivatives; Ethers; Enamines; Carboxylic Acids; Polyamines
Substituentscarbamic acid derivative; carboxamide group; tertiary amine; secondary carboxylic acid amide; secondary alcohol; ether; carboxylic acid derivative; polyamine; carboxylic acid; enamine; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the p-quinones.
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 + 0.8138
Blood Brain Barrier - 0.965
Caco-2 permeable - 0.6498
P-glycoprotein substrate Substrate 0.8723
P-glycoprotein inhibitor I Inhibitor 0.8083
P-glycoprotein inhibitor II Inhibitor 0.6871
Renal organic cation transporter Non-inhibitor 0.9001
CYP450 2C9 substrate Non-substrate 0.8728
CYP450 2D6 substrate Non-substrate 0.8272
CYP450 3A4 substrate Substrate 0.6805
CYP450 1A2 substrate Non-inhibitor 0.8617
CYP450 2C9 substrate Non-inhibitor 0.827
CYP450 2D6 substrate Non-inhibitor 0.8977
CYP450 2C19 substrate Non-inhibitor 0.7958
CYP450 3A4 substrate Non-inhibitor 0.9451
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9756
Ames test Non AMES toxic 0.6467
Carcinogenicity Non-carcinogens 0.9316
Biodegradation Not ready biodegradable 0.7874
Rat acute toxicity 2.8409 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9196
hERG inhibition (predictor II) Non-inhibitor 0.7943
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.11e-02 g/lALOGPS
logP1.84ALOGPS
logP1.85ChemAxon
logS-4.5ALOGPS
pKa (strongest acidic)12.78ChemAxon
pKa (strongest basic)7.31ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count9ChemAxon
hydrogen donor count4ChemAxon
polar surface area169.52ChemAxon
rotatable bond count8ChemAxon
refractivity172.38ChemAxon
polarizability66.01ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936572
PubChem Substance46504670
ChemSpider3674506
BindingDB31996
HETKOS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Heat shock protein HSP 90-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heat shock protein HSP 90-alpha P07900 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20