1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One
Star0
Identification
- Generic Name
- 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One
- DrugBank Accession Number
- DB03475
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 350.4094
Monoisotopic: 350.184171952 - Chemical Formula
- C18H26N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeuraminidase Not Available Influenza B virus (strain B/Lee/1940) - 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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- Phenylpyrrolidines / 2'-Aminoanilides / Aminobenzoic acids / Benzoic acids / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Pyrrolidine-2-ones / Pyrroles show 11 more
- Substituents
- 1-phenylpyrrolidine / 2'-aminoanilide / 2-pyrrolidone / Acylaminobenzoic acid or derivatives / Alcohol / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aminobenzoic acid or derivatives show 27 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ring assembly, pyrrolidin-2-ones (CHEBI:45265)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BNIJJJRESBVRNB-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
- IUPAC Name
- 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid
- SMILES
- CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444508
- PubChem Substance
- 46505361
- ChemSpider
- 392423
- BindingDB
- 50078329
- ChEBI
- 45265
- ChEMBL
- CHEMBL307189
- ZINC
- ZINC000000007642
- PDBe Ligand
- RA2
- PDB Entries
- 1b9v
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 1.47 mg/mL ALOGPS logP 1.64 ALOGPS logP 0.52 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 4.94 Chemaxon pKa (Strongest Basic) 3.75 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 110.1 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 94.74 m3·mol-1 Chemaxon Polarizability 36.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8288 Blood Brain Barrier - 0.7594 Caco-2 permeable - 0.6518 P-glycoprotein substrate Substrate 0.7631 P-glycoprotein inhibitor I Non-inhibitor 0.8472 P-glycoprotein inhibitor II Non-inhibitor 0.9461 Renal organic cation transporter Non-inhibitor 0.9342 CYP450 2C9 substrate Non-substrate 0.7725 CYP450 2D6 substrate Non-substrate 0.8774 CYP450 3A4 substrate Non-substrate 0.5543 CYP450 1A2 substrate Non-inhibitor 0.9002 CYP450 2C9 inhibitor Non-inhibitor 0.8127 CYP450 2D6 inhibitor Non-inhibitor 0.9145 CYP450 2C19 inhibitor Non-inhibitor 0.8252 CYP450 3A4 inhibitor Non-inhibitor 0.9694 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.918 Ames test Non AMES toxic 0.8077 Carcinogenicity Non-carcinogens 0.8735 Biodegradation Not ready biodegradable 0.9893 Rat acute toxicity 2.4857 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9917 hERG inhibition (predictor II) Non-inhibitor 0.7645
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-30c1d96c496e0a5ead75 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0019000000-5e7f403510ca82b9d259 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0069000000-efda07a90a5dc0a9b31a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0295000000-3968f8cbde4d1fb50a18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0h00-0952000000-dd0ddef2c3482820b3f5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f80-1952000000-f7ed687f23441c11f217 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.84088 predictedDeepCCS 1.0 (2019) [M+H]+ 183.19888 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.29202 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza B virus (strain B/Lee/1940)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P03474
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 51441.185 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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