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Identification
Name[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID
Accession NumberDB07771
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 359.3976
Monoisotopic: 359.186159587
Chemical FormulaC17H30NO5P
InChI KeyInChIKey=JAOBYUCYSAOLHS-XGGJEREUSA-N
InChI
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
IUPAC Name
[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassPrenol Lipids
SubclassSesquiterpenes
Direct parentSesquiterpenes
Alternative parentsOrganic Phosphonic Acids; Polyamines; Enolates; Carboxylic Acid Amides
Substituentsphosphonic acid derivative; phosphonic acid; carboxamide group; carboxylic acid derivative; polyamine; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units.
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 - 0.5284
Blood Brain Barrier + 0.7356
Caco-2 permeable - 0.6183
P-glycoprotein substrate Substrate 0.5447
P-glycoprotein inhibitor I Non-inhibitor 0.5675
P-glycoprotein inhibitor II Non-inhibitor 0.547
Renal organic cation transporter Non-inhibitor 0.9435
CYP450 2C9 substrate Non-substrate 0.8158
CYP450 2D6 substrate Non-substrate 0.8084
CYP450 3A4 substrate Substrate 0.5387
CYP450 1A2 substrate Non-inhibitor 0.7437
CYP450 2C9 substrate Non-inhibitor 0.761
CYP450 2D6 substrate Non-inhibitor 0.8729
CYP450 2C19 substrate Non-inhibitor 0.6844
CYP450 3A4 substrate Non-inhibitor 0.8292
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9413
Ames test Non AMES toxic 0.5493
Carcinogenicity Non-carcinogens 0.6639
Biodegradation Not ready biodegradable 0.5596
Rat acute toxicity 2.5856 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9482
hERG inhibition (predictor II) Non-inhibitor 0.8457
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.40e-03 g/lALOGPS
logP2.79ALOGPS
logP2.61ChemAxon
logS-4.9ALOGPS
pKa (strongest acidic)1.66ChemAxon
pKa (strongest basic)-4.6ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area95.86ChemAxon
rotatable bond count11ChemAxon
refractivity98.43ChemAxon
polarizability39.39ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound445015
PubChem Substance99444242
ChemSpider392777
HETFII
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. GTPase KRas

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
GTPase KRas P01116 Details

References:

  1. 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

2. Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 Details

References:

  1. 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

3. Protein farnesyltransferase subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein farnesyltransferase subunit beta P49356 Details

References:

  1. 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 September 15, 2010 15:25 / Updated on September 16, 2013 18:07