Ethylaminobenzylmethylcarbonyl Group

Identification

Generic Name
Ethylaminobenzylmethylcarbonyl Group
DrugBank Accession Number
DB03090
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 304.3841
Monoisotopic: 304.178692644
Chemical Formula
C17H24N2O3
Synonyms
Not Available

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
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XGTNRXVUBSVMCM-CABCVRRESA-N
InChI
InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
IUPAC Name
(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
SMILES
[H][C@@](CCCC)(N1CCN[C@]([H])(CC2=CC=CC=C2)C1=O)C(O)=O

References

General References
Not Available
PubChem Compound
131704229
PubChem Substance
46508025
ChemSpider
59051562
ZINC
ZINC000098209320

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 Solubility0.781 mg/mLALOGPS
logP0.33ALOGPS
logP0.042Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.86Chemaxon
pKa (Strongest Basic)6.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.64 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity83.84 m3·mol-1Chemaxon
Polarizability33.75 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9325
Caco-2 permeable+0.8064
P-glycoprotein substrateNon-substrate0.5385
P-glycoprotein inhibitor INon-inhibitor0.88
P-glycoprotein inhibitor IINon-inhibitor0.9238
Renal organic cation transporterNon-inhibitor0.7676
CYP450 2C9 substrateNon-substrate0.7799
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateNon-substrate0.767
CYP450 1A2 substrateInhibitor0.8382
CYP450 2C9 inhibitorNon-inhibitor0.928
CYP450 2D6 inhibitorNon-inhibitor0.6368
CYP450 2C19 inhibitorNon-inhibitor0.827
CYP450 3A4 inhibitorNon-inhibitor0.9346
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.736
Ames testNon AMES toxic0.9389
CarcinogenicityNon-carcinogens0.6771
BiodegradationNot ready biodegradable0.6797
Rat acute toxicity2.5500 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8717
hERG inhibition (predictor II)Non-inhibitor0.7904
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-975f506596d59809cfba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0916000000-81db350bd75f4d50a869
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-5493000000-29b5e31bdc4363a3d8aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-5793000000-ffd7078942788f165711
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9500000000-0668aa76129f2b18e737
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9421000000-c5306e88d37cd69e0764
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]-174.71898
predicted
DeepCCS 1.0 (2019)
[M+H]+177.07698
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.51727
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Drug binding
Specific Function
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrad...
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]

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