NAV

(2s)-Pyrrolidin-2-Ylmethylamine

Identification

Generic Name
(2s)-Pyrrolidin-2-Ylmethylamine
DrugBank Accession Number
DB03253
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 100.1622
Monoisotopic: 100.100048394
Chemical Formula
C5H12N2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDipeptidyl peptidase 4Not AvailableHumans
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
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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
PubChem Compound
2734054
PubChem Substance
46504802
ChemSpider
2015812
ChEBI
44632
ZINC
ZINC000039357503
PDBe Ligand
P2Y
PDB Entries
1orw

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility427.0 mg/mLALOGPS
logP-0.69ALOGPS
logP-0.52Chemaxon
logS0.63ALOGPS
pKa (Strongest Basic)10.97Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area38.05 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity29.85 m3·mol-1Chemaxon
Polarizability11.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9006
Blood Brain Barrier+0.9145
Caco-2 permeable+0.5481
P-glycoprotein substrateSubstrate0.6147
P-glycoprotein inhibitor INon-inhibitor0.9801
P-glycoprotein inhibitor IINon-inhibitor0.9707
Renal organic cation transporterNon-inhibitor0.5263
CYP450 2C9 substrateNon-substrate0.9309
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateNon-substrate0.8342
CYP450 1A2 substrateNon-inhibitor0.9292
CYP450 2C9 inhibitorNon-inhibitor0.9553
CYP450 2D6 inhibitorNon-inhibitor0.8242
CYP450 2C19 inhibitorNon-inhibitor0.9546
CYP450 3A4 inhibitorNon-inhibitor0.9912
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9741
Ames testNon AMES toxic0.7808
CarcinogenicityNon-carcinogens0.8934
BiodegradationNot ready biodegradable0.9247
Rat acute toxicity2.0724 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8649
hERG inhibition (predictor II)Non-inhibitor0.838
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-MSsplash10-0089-9000000000-17b21a96377a0d5d9cd2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-c9cac4e46248b4eb68a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-0366040b9d74ecacdd6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-9000000000-01919a4c0a0768c18017
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-acd86a72bf01cdb5e789
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-015c-9000000000-0a100584ed728d740f2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bca6dc6804eddc304814
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-115.47393
predicted
DeepCCS 1.0 (2019)
[M+H]+118.18889
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.767914
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dipeptidyl 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52