2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol

Identification

Name
2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol
Accession Number
DB02676  (EXPT00612)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.3339
Monoisotopic: 282.179086574
Chemical Formula
C11H26N2O6
InChI Key
HHKZCCWKTZRCCL-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-specific 3',5'-cyclic phosphodiesterase 4DNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
125132
PubChem Substance
46504824
ChemSpider
111383
ChEBI
40947
ChEMBL
CHEMBL63859
HET
B3P
PDB Entries
1d6f / 1rv6 / 1tb7 / 1xon / 1y2d / 2bzg / 2c1x / 2h11 / 2je8 / 2ji6
show 93 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.2 mg/mLALOGPS
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 Area145.44 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity69.16 m3·mol-1ChemAxon
Polarizability29.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5106
Blood Brain Barrier-0.8148
Caco-2 permeable-0.6695
P-glycoprotein substrateSubstrate0.5462
P-glycoprotein inhibitor INon-inhibitor0.9411
P-glycoprotein inhibitor IINon-inhibitor0.864
Renal organic cation transporterNon-inhibitor0.8531
CYP450 2C9 substrateNon-substrate0.8318
CYP450 2D6 substrateNon-substrate0.8012
CYP450 3A4 substrateNon-substrate0.7855
CYP450 1A2 substrateNon-inhibitor0.7486
CYP450 2C9 inhibitorNon-inhibitor0.902
CYP450 2D6 inhibitorNon-inhibitor0.8957
CYP450 2C19 inhibitorNon-inhibitor0.916
CYP450 3A4 inhibitorNon-inhibitor0.9248
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9708
Ames testNon AMES toxic0.7956
CarcinogenicityNon-carcinogens0.8694
BiodegradationNot ready biodegradable0.8855
Rat acute toxicity1.6333 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9531
hERG inhibition (predictor II)Non-inhibitor0.9247
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Dialkylamines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Secondary amine / Secondary aliphatic amine / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
hexol (CHEBI:40947)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes.
Gene Name
PDE4D
Uniprot ID
Q08499
Uniprot Name
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Molecular Weight
91114.1 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]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:23