(4S)-5-[[(2S)-1-[[(2S)-1-Amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid
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Identification
- Generic Name
- (4S)-5-[[(2S)-1-[[(2S)-1-Amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid
- DrugBank Accession Number
- DB03483
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 804.5731
Monoisotopic: 804.158458416 - Chemical Formula
- C32H34F4N4O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Phenylalanine and derivatives / Glutamic acid and derivatives / Hippuric acids and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Benzoyl derivatives / N-acyl amines / Organic phosphonic acids / Secondary carboxylic acid amides show 11 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzamide / Benzenoid / Benzoic acid or derivatives show 28 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
- UJIWNECQGQOIKP-SDHOMARFSA-N
- InChI
- InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
- IUPAC Name
- (4S)-4-{[(1S)-1-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid
- SMILES
- [H]N([H])C(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)N([H])C(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)N([H])C(=O)[C@H](CCC(O)=O)N([H])C(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446986
- PubChem Substance
- 46508067
- ChemSpider
- 394203
- ZINC
- ZINC000098208699
- PDBe Ligand
- BGD
- PDB Entries
- 1lqf
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 0.0267 mg/mL ALOGPS logP 1.18 ALOGPS logP 0.83 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 0.19 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 282.75 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 180.5 m3·mol-1 Chemaxon Polarizability 70.49 Å3 Chemaxon Number of Rings 3 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 - 0.9286 Blood Brain Barrier + 0.9338 Caco-2 permeable - 0.7044 P-glycoprotein substrate Non-substrate 0.5581 P-glycoprotein inhibitor I Non-inhibitor 0.8721 P-glycoprotein inhibitor II Non-inhibitor 0.9973 Renal organic cation transporter Non-inhibitor 0.943 CYP450 2C9 substrate Non-substrate 0.7738 CYP450 2D6 substrate Non-substrate 0.813 CYP450 3A4 substrate Non-substrate 0.6248 CYP450 1A2 substrate Non-inhibitor 0.7799 CYP450 2C9 inhibitor Non-inhibitor 0.8642 CYP450 2D6 inhibitor Non-inhibitor 0.8886 CYP450 2C19 inhibitor Non-inhibitor 0.7961 CYP450 3A4 inhibitor Non-inhibitor 0.7438 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9459 Ames test Non AMES toxic 0.705 Carcinogenicity Non-carcinogens 0.8466 Biodegradation Not ready biodegradable 0.9898 Rat acute toxicity 2.4530 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.992 hERG inhibition (predictor II) Non-inhibitor 0.829
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 237.85298 predictedDeepCCS 1.0 (2019) [M+H]+ 239.7484 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.74608 predictedDeepCCS 1.0 (2019)
Targets
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- 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