(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol
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Identification
- Generic Name
- (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol
- DrugBank Accession Number
- DB02408
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 202.2939
Monoisotopic: 202.168127958 - Chemical Formula
- C10H22N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Staphylococcus aureus (strain Mu50 / ATCC 700699) UMethionine aminopeptidase Not Available Staphylococcus aureus (strain MW2) - 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. View sample adverse effects data in our new Data Library!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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Dialkylamines
- Alternative Parents
- Carbonyl hydrates / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Carbonyl hydrate / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine / Primary amine / Secondary aliphatic amine
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AYBDGNNJGBFOBQ-VIFPVBQESA-N
- InChI
- InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
- IUPAC Name
- (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
- SMILES
- [H][C@](N)(CCCC)C(O)(O)CNC1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448219
- PubChem Substance
- 46508189
- ChemSpider
- 395092
- ZINC
- ZINC000006379527
- PDBe Ligand
- M1C
- PDB Entries
- 1qxw
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 46.8 mg/mL ALOGPS logP 0.12 ALOGPS logP 0.48 Chemaxon logS -0.64 ALOGPS pKa (Strongest Acidic) 11.15 Chemaxon pKa (Strongest Basic) 9.08 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 78.51 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 55.43 m3·mol-1 Chemaxon Polarizability 23.67 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7641 Blood Brain Barrier - 0.5813 Caco-2 permeable - 0.5964 P-glycoprotein substrate Substrate 0.6285 P-glycoprotein inhibitor I Non-inhibitor 0.9596 P-glycoprotein inhibitor II Non-inhibitor 0.9463 Renal organic cation transporter Non-inhibitor 0.8896 CYP450 2C9 substrate Non-substrate 0.7615 CYP450 2D6 substrate Non-substrate 0.7317 CYP450 3A4 substrate Non-substrate 0.7271 CYP450 1A2 substrate Non-inhibitor 0.7497 CYP450 2C9 inhibitor Non-inhibitor 0.856 CYP450 2D6 inhibitor Non-inhibitor 0.7013 CYP450 2C19 inhibitor Non-inhibitor 0.8351 CYP450 3A4 inhibitor Non-inhibitor 0.9142 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9339 Ames test Non AMES toxic 0.7235 Carcinogenicity Non-carcinogens 0.8371 Biodegradation Ready biodegradable 0.7418 Rat acute toxicity 2.0723 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9839 hERG inhibition (predictor II) Non-inhibitor 0.8718
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-9300000000-9b4ac677c820329b7871 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0900000000-2f52e88f24bdf6820cde Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-506e33cd684ca5495c3e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-3910000000-bfd9056005303be2aa9c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-2940000000-5133aecd2ab9a2896626 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-9100000000-bd0ca058379aebee56d9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9810000000-7a250ccc35e6ff1fe1bb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.52272 predictedDeepCCS 1.0 (2019) [M+H]+ 150.9183 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.91112 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain Mu50 / ATCC 700699)
- Pharmacological action
- Unknown
- General Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
- Specific Function
- Aminopeptidase activity
- Gene Name
- map
- Uniprot ID
- P0A078
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 27502.085 Da
References
- 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]
2. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0A079
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 27502.085 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16