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Identification
Name2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol
Accession NumberDB02676  (EXPT00612)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 282.3339
Monoisotopic: 282.179086574
Chemical FormulaC11H26N2O6
InChI KeyHHKZCCWKTZRCCL-UHFFFAOYSA-N
InChI
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
IUPAC Name
2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILES
OCC(CO)(CO)NCCCNC(CO)(CO)CO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassPolyols
Direct parentPolyols
Alternative parents1,2-Aminoalcohols; Polyamines; Dialkylamines; Primary Alcohols
Substituentspolyamine; secondary aliphatic amine; primary alcohol; secondary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the polyols. These are organic compounds containing more than one hydroxyl groups.
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 - 0.5106
Blood Brain Barrier - 0.8148
Caco-2 permeable - 0.6695
P-glycoprotein substrate Substrate 0.5462
P-glycoprotein inhibitor I Non-inhibitor 0.9411
P-glycoprotein inhibitor II Non-inhibitor 0.864
Renal organic cation transporter Non-inhibitor 0.8531
CYP450 2C9 substrate Non-substrate 0.8318
CYP450 2D6 substrate Non-substrate 0.8012
CYP450 3A4 substrate Non-substrate 0.7855
CYP450 1A2 substrate Non-inhibitor 0.7486
CYP450 2C9 substrate Non-inhibitor 0.902
CYP450 2D6 substrate Non-inhibitor 0.8957
CYP450 2C19 substrate Non-inhibitor 0.916
CYP450 3A4 substrate Non-inhibitor 0.9248
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9708
Ames test Non AMES toxic 0.7956
Carcinogenicity Non-carcinogens 0.8694
Biodegradation Not ready biodegradable 0.8855
Rat acute toxicity 1.6333 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9531
hERG inhibition (predictor II) Non-inhibitor 0.9247
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.42e+01 g/lALOGPS
logP-2.1ALOGPS
logP-4.7ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)13.86ChemAxon
pKa (strongest basic)9.28ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count8ChemAxon
polar surface area145.44ChemAxon
rotatable bond count12ChemAxon
refractivity69.16ChemAxon
polarizability29.96ChemAxon
number of rings0ChemAxon
bioavailability0ChemAxon
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 Compound125132
PubChem Substance46504824
ChemSpider111383
ChEBI37214
ChEMBL
HETB3P
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. cAMP-specific 3',5'-cyclic phosphodiesterase 4D

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-specific 3',5'-cyclic phosphodiesterase 4D Q08499 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 17:18