N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

Identification

Generic Name
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)
DrugBank Accession Number
DB02505
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 592.7703
Monoisotopic: 592.341341294
Chemical Formula
C37H44N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPlasmepsin-2Not AvailablePlasmodium falciparum
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzamides / Benzoyl derivatives / Imidazolyl carboxylic acids and derivatives / Aralkylamines / Piperidines / Methyl esters / Heteroaromatic compounds / Tertiary carboxylic acid amides / Amino acids and derivatives / Trialkylamines
show 6 more
Substituents
Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoic acid or derivatives / Benzoyl / Biphenyl
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JJVQUUYZGJWBPW-UHFFFAOYSA-N
InChI
InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
IUPAC Name
methyl 2-{4'-[(N-{1-[(1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-pentylphenyl)formamido)methyl]-[1,1'-biphenyl]-4-yl}acetate
SMILES
CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1

References

General References
Not Available
PubChem Compound
657149
PubChem Substance
46507876
ChemSpider
571336
ZINC
ZINC000014880389
PDBe Ligand
IH4
PDB Entries
2bju

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 Solubility0.000426 mg/mLALOGPS
logP6.7ALOGPS
logP6.42Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)12.62Chemaxon
pKa (Strongest Basic)6.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.53 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity176.55 m3·mol-1Chemaxon
Polarizability69.35 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9937
Blood Brain Barrier+0.8336
Caco-2 permeable-0.6341
P-glycoprotein substrateSubstrate0.7864
P-glycoprotein inhibitor IInhibitor0.6546
P-glycoprotein inhibitor IINon-inhibitor0.7332
Renal organic cation transporterNon-inhibitor0.6731
CYP450 2C9 substrateNon-substrate0.8234
CYP450 2D6 substrateNon-substrate0.8454
CYP450 3A4 substrateSubstrate0.5987
CYP450 1A2 substrateNon-inhibitor0.7911
CYP450 2C9 inhibitorInhibitor0.5321
CYP450 2D6 inhibitorNon-inhibitor0.9182
CYP450 2C19 inhibitorNon-inhibitor0.6103
CYP450 3A4 inhibitorNon-inhibitor0.77
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6204
Ames testNon AMES toxic0.777
CarcinogenicityNon-carcinogens0.8705
BiodegradationNot ready biodegradable0.8313
Rat acute toxicity2.7037 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9604
hERG inhibition (predictor II)Inhibitor0.5731
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/MSsplash10-0006-0120090000-2695aa7b0e386b5889f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-1001090000-b339d56c80f67ef0d1d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-0110090000-e78ebd108e5b1148acc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-2012590000-2bfef1db07f5e726cee1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0093020000-55c51be423590247ea36
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-6419130000-e3241f18c7dbb4960a97
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-231.99567
predicted
DeepCCS 1.0 (2019)
[M+H]+233.82054
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.49525
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Plasmodium falciparum
Pharmacological action
Unknown
General Function
Aspartic-type endopeptidase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P46925
Uniprot Name
Plasmepsin-2
Molecular Weight
51489.41 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 July 02, 2020 13:17