N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
Star0
Identification
- Generic Name
- N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
- DrugBank Accession Number
- DB04525
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 599.6289
Monoisotopic: 599.247894419 - Chemical Formula
- C30H37N3O10
- 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 UTyrosine-protein phosphatase non-receptor type 1 Not Available Humans - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Phenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Phenoxyacetic acid derivatives / Amphetamines and derivatives / Tricarboxylic acids and derivatives / Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives show 9 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl show 23 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PUAJYWYRZTYQKS-GOTSBHOMSA-N
- InChI
- InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
- IUPAC Name
- 2-(carboxymethoxy)-5-[(2S)-2-[(2S)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid
- SMILES
- CCCCCNC(=O)[C@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445785
- PubChem Substance
- 46506542
- ChemSpider
- 393321
- BindingDB
- 13611
- ChEMBL
- CHEMBL175198
- ZINC
- ZINC000003965850
- PDBe Ligand
- INX
- PDB Entries
- 1g7g
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 0.0091 mg/mL ALOGPS logP 1.13 ALOGPS logP 2 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 2.99 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 208.43 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 152.37 m3·mol-1 Chemaxon Polarizability 62.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7948 Blood Brain Barrier - 0.9432 Caco-2 permeable - 0.7178 P-glycoprotein substrate Substrate 0.8845 P-glycoprotein inhibitor I Non-inhibitor 0.6755 P-glycoprotein inhibitor II Non-inhibitor 0.8268 Renal organic cation transporter Non-inhibitor 0.8643 CYP450 2C9 substrate Non-substrate 0.8076 CYP450 2D6 substrate Non-substrate 0.7105 CYP450 3A4 substrate Non-substrate 0.5387 CYP450 1A2 substrate Non-inhibitor 0.7271 CYP450 2C9 inhibitor Non-inhibitor 0.908 CYP450 2D6 inhibitor Non-inhibitor 0.5993 CYP450 2C19 inhibitor Non-inhibitor 0.6668 CYP450 3A4 inhibitor Inhibitor 0.5112 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8363 Ames test Non AMES toxic 0.9052 Carcinogenicity Non-carcinogens 0.9102 Biodegradation Not ready biodegradable 0.9254 Rat acute toxicity 2.4326 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9747 hERG inhibition (predictor II) Inhibitor 0.6093
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.07095 predictedDeepCCS 1.0 (2019) [M+H]+ 222.89586 predictedDeepCCS 1.0 (2019) [M+Na]+ 228.63538 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.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52