N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)
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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
Target Actions Organism UPlasmepsin-2 Not Available Plasmodium 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
- 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 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
- External Links
- PubChem Compound
- 657149
- PubChem Substance
- 46507876
- ChemSpider
- 571336
- ZINC
- ZINC000014880389
- PDBe Ligand
- IH4
- PDB Entries
- 2bju
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 0.000426 mg/mL ALOGPS logP 6.7 ALOGPS logP 6.42 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 12.62 Chemaxon pKa (Strongest Basic) 6.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.53 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 176.55 m3·mol-1 Chemaxon Polarizability 69.35 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9937 Blood Brain Barrier + 0.8336 Caco-2 permeable - 0.6341 P-glycoprotein substrate Substrate 0.7864 P-glycoprotein inhibitor I Inhibitor 0.6546 P-glycoprotein inhibitor II Non-inhibitor 0.7332 Renal organic cation transporter Non-inhibitor 0.6731 CYP450 2C9 substrate Non-substrate 0.8234 CYP450 2D6 substrate Non-substrate 0.8454 CYP450 3A4 substrate Substrate 0.5987 CYP450 1A2 substrate Non-inhibitor 0.7911 CYP450 2C9 inhibitor Inhibitor 0.5321 CYP450 2D6 inhibitor Non-inhibitor 0.9182 CYP450 2C19 inhibitor Non-inhibitor 0.6103 CYP450 3A4 inhibitor Non-inhibitor 0.77 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6204 Ames test Non AMES toxic 0.777 Carcinogenicity Non-carcinogens 0.8705 Biodegradation Not ready biodegradable 0.8313 Rat acute toxicity 2.7037 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9604 hERG inhibition (predictor II) Inhibitor 0.5731
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.99567 predictedDeepCCS 1.0 (2019) [M+H]+ 233.82054 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.49525 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPlasmepsin-2
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17