(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid
Star0
Identification
- Generic Name
- (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid
- DrugBank Accession Number
- DB02331
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 550.452
Monoisotopic: 549.056834269 - Chemical Formula
- C29H21Cl2NO4S
- 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 UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- Hippuric acids / N-acyl-alpha amino acids / Phenylpropanoic acids / 2-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Amphetamines and derivatives / Benzofurans / Benzoyl derivatives / Dichlorobenzenes / 2,5-disubstituted thiophenes show 14 more
- Substituents
- 1,3-dichlorobenzene / 2,5-disubstituted thiophene / 2-halobenzoic acid or derivatives / 3-phenylpropanoic-acid / 4-halobenzoic acid or derivatives / Amphetamine or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzamide show 33 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YBULOUKTPCHXAL-DEOSSOPVSA-N
- InChI
- InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1
- IUPAC Name
- (2S)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(N(CC1=CC=C(S1)C1=CC2=CC=CC=C2O1)C(=O)C1=C(Cl)C=C(Cl)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447369
- PubChem Substance
- 46505150
- ChemSpider
- 394493
- BindingDB
- 50126669
- ChEMBL
- CHEMBL278785
- ZINC
- ZINC000014880309
- PDBe Ligand
- 154
- PDB Entries
- 1nhv
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 0.00255 mg/mL ALOGPS logP 6.5 ALOGPS logP 7.54 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.42 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 70.75 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 144.88 m3·mol-1 Chemaxon Polarizability 56.03 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 + 0.9859 Blood Brain Barrier + 0.8667 Caco-2 permeable - 0.572 P-glycoprotein substrate Non-substrate 0.614 P-glycoprotein inhibitor I Non-inhibitor 0.8479 P-glycoprotein inhibitor II Non-inhibitor 0.5133 Renal organic cation transporter Non-inhibitor 0.7941 CYP450 2C9 substrate Non-substrate 0.6624 CYP450 2D6 substrate Non-substrate 0.8152 CYP450 3A4 substrate Substrate 0.5501 CYP450 1A2 substrate Non-inhibitor 0.5653 CYP450 2C9 inhibitor Inhibitor 0.6204 CYP450 2D6 inhibitor Non-inhibitor 0.8625 CYP450 2C19 inhibitor Inhibitor 0.6747 CYP450 3A4 inhibitor Non-inhibitor 0.7705 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7899 Ames test Non AMES toxic 0.7262 Carcinogenicity Non-carcinogens 0.826 Biodegradation Not ready biodegradable 0.9961 Rat acute toxicity 2.5272 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.995 hERG inhibition (predictor II) Non-inhibitor 0.722
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.0608 predictedDeepCCS 1.0 (2019) [M+H]+ 214.45648 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.36978 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. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15