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4-Methylpiperazin-1-Yl Carbonyl Group

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Identification

Generic Name
4-Methylpiperazin-1-Yl Carbonyl Group
DrugBank Accession Number
DB04451
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 144.1717
Monoisotopic: 144.089877638
Chemical Formula
C6H12N2O2
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
UCandidapepsin-2Not AvailableYeast
UCathepsin L2Not 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 piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Piperazine carboxylic acids
Alternative Parents
N-methylpiperazines / Trialkylamines / Carbamic acids / Azacyclic compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Amine / Azacycle / Carbamic acid / Carbamic acid derivative / Carbonyl group / Hydrocarbon derivative / N-alkylpiperazine / N-methylpiperazine / Organic nitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KNWWGBNAUNTSRV-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)
IUPAC Name
4-methylpiperazine-1-carboxylic acid
SMILES
CN1CCN(CC1)C(O)=O

References

General References
Not Available
PubChem Compound
6453585
PubChem Substance
46508298
ChemSpider
4955955
PDBe Ligand
ODS

Clinical Trials

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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 Solubility646.0 mg/mLALOGPS
logP-2ALOGPS
logP-2.9Chemaxon
logS0.65ALOGPS
pKa (Strongest Acidic)3.77Chemaxon
pKa (Strongest Basic)7.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.78 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.16 m3·mol-1Chemaxon
Polarizability14.9 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9307
Blood Brain Barrier+0.9866
Caco-2 permeable+0.699
P-glycoprotein substrateSubstrate0.7077
P-glycoprotein inhibitor INon-inhibitor0.914
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterInhibitor0.5408
CYP450 2C9 substrateNon-substrate0.8716
CYP450 2D6 substrateNon-substrate0.5485
CYP450 3A4 substrateNon-substrate0.6197
CYP450 1A2 substrateNon-inhibitor0.8734
CYP450 2C9 inhibitorNon-inhibitor0.9534
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9411
CYP450 3A4 inhibitorNon-inhibitor0.9876
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9777
Ames testNon AMES toxic0.8698
CarcinogenicityNon-carcinogens0.9415
BiodegradationNot ready biodegradable0.9134
Rat acute toxicity1.9192 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7312
hERG inhibition (predictor II)Non-inhibitor0.8742
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-MSsplash10-0aba-9100000000-d9ad3835753fc0298763
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0900000000-65632861dc5b429a1917
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-59cb19c141f67871dc6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-7900000000-fc0942814f5b84d1a6c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-a48f11cdd373d315dd1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-01aa509db6c79383b08b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-291353da8bf935af6a9b
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]-125.10933
predicted
DeepCCS 1.0 (2019)
[M+H]+127.887474
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.46922
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Candidapepsin-2
Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors (PubMed:11478679, PubMed:12761103, PubMed:15820985, PubMed:15845479, PubMed:19880183, PubMed:20713630, PubMed:22302440, PubMed:23927842). These enzymes supply the fungus with nutrient amino acids as well as are able to degrade the selected host's proteins involved in the immune defense (PubMed:11478679, PubMed:12761103, PubMed:15820985, PubMed:15845479, PubMed:19880183, PubMed:20713630, PubMed:22302440, PubMed:23927842). Induces host inflammatory cytokine production in a proteolytic activity-independent way (PubMed:20713630). Plays a role in tissue damage during superficial infection (PubMed:12761103). Moreover, acts toward human hemoglobin though limited proteolysis to generate a variety of antimicrobial hemocidins, enabling to compete with the other microorganisms of the same physiological niche using the microbicidal peptides generated from the host protein (PubMed:23927842).
Specific Function
aspartic-type endopeptidase activity
Gene Name
SAP2
Uniprot ID
P0DJ06
Uniprot Name
Candidapepsin-2
Molecular Weight
42315.655 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]
Details2. Cathepsin L2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Cysteine protease. May have an important role in corneal physiology
Specific Function
cysteine-type endopeptidase activator activity involved in apoptotic process
Gene Name
CTSV
Uniprot ID
O60911
Uniprot Name
Cathepsin L2
Molecular Weight
37329.215 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]

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