Identification
- Generic Name
- 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol
- DrugBank Accession Number
- DB02676
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol (DB02676)
- Weight
- Average: 282.3339
Monoisotopic: 282.179086574 - Chemical Formula
- C11H26N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-specific 3',5'-cyclic phosphodiesterase 4D Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Secondary aliphatic amine / Secondary amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- hexol (CHEBI:40947)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- N5YD0CS4DO
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 125132
- PubChem Substance
- 46504824
- ChemSpider
- 111383
- ChEBI
- 40947
- ChEMBL
- CHEMBL63859
- ZINC
- ZINC000004521259
- PDBe Ligand
- B3P
- PDB Entries
- 1d6f / 1rv6 / 1tb7 / 1xon / 1y2d / 2bzg / 2c1x / 2h11 / 2je8 / 2ji6 … show 160 more
Clinical Trials
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
Property Value Source Water Solubility 14.2 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.7 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 13.86 Chemaxon pKa (Strongest Basic) 8.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 145.44 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 69.16 m3·mol-1 Chemaxon Polarizability 29.96 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.902 CYP450 2D6 inhibitor Non-inhibitor 0.8957 CYP450 2C19 inhibitor Non-inhibitor 0.916 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45