(2s)-Pyrrolidin-2-Ylmethylamine
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Identification
- Generic Name
- (2s)-Pyrrolidin-2-Ylmethylamine
- DrugBank Accession Number
- DB03253
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 100.1622
Monoisotopic: 100.100048394 - Chemical Formula
- C5H12N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 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. 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 pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolidines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolidines
- Alternative Parents
- Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary aliphatic amine / Primary amine / Pyrrolidine
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- pyrrolidin-2-ylmethylamine (CHEBI:44632)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AUKXFNABVHIUAC-YFKPBYRVSA-N
- InChI
- InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
- IUPAC Name
- 1-[(2S)-pyrrolidin-2-yl]methanamine
- SMILES
- NC[C@@H]1CCCN1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1orw
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 427.0 mg/mL ALOGPS logP -0.69 ALOGPS logP -0.52 Chemaxon logS 0.63 ALOGPS pKa (Strongest Basic) 10.97 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 29.85 m3·mol-1 Chemaxon Polarizability 11.95 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9006 Blood Brain Barrier + 0.9145 Caco-2 permeable + 0.5481 P-glycoprotein substrate Substrate 0.6147 P-glycoprotein inhibitor I Non-inhibitor 0.9801 P-glycoprotein inhibitor II Non-inhibitor 0.9707 Renal organic cation transporter Non-inhibitor 0.5263 CYP450 2C9 substrate Non-substrate 0.9309 CYP450 2D6 substrate Non-substrate 0.5 CYP450 3A4 substrate Non-substrate 0.8342 CYP450 1A2 substrate Non-inhibitor 0.9292 CYP450 2C9 inhibitor Non-inhibitor 0.9553 CYP450 2D6 inhibitor Non-inhibitor 0.8242 CYP450 2C19 inhibitor Non-inhibitor 0.9546 CYP450 3A4 inhibitor Non-inhibitor 0.9912 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9741 Ames test Non AMES toxic 0.7808 Carcinogenicity Non-carcinogens 0.8934 Biodegradation Not ready biodegradable 0.9247 Rat acute toxicity 2.0724 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8649 hERG inhibition (predictor II) Non-inhibitor 0.838
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0089-9000000000-17b21a96377a0d5d9cd2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-c9cac4e46248b4eb68a4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-0366040b9d74ecacdd6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-9000000000-01919a4c0a0768c18017 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-acd86a72bf01cdb5e789 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-015c-9000000000-0a100584ed728d740f2d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-bca6dc6804eddc304814 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]- 115.47393 predictedDeepCCS 1.0 (2019) [M+H]+ 118.18889 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.767914 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDipeptidyl peptidase 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 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 June 12, 2020 16:52