4-[[(2S)-1-[[6-[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid
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Identification
- Generic Name
- 4-[[(2S)-1-[[6-[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid
- DrugBank Accession Number
- DB03557
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 873.7
Monoisotopic: 873.183292957 - Chemical Formula
- C32H41F4N5O13P2S
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JNKZDIBIDJQPGC-BOMBAVFCSA-N
- InChI
- InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23?,24?/m0/s1
- IUPAC Name
- 3-{[(1S)-1-({5-[(1-carbamoyl-2-sulfanylethyl)carbamoyl]pentyl}carbamoyl)-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid
- SMILES
- NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)C(CC(O)=O)NC(=O)CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pxh
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 0.011 mg/mL ALOGPS logP 0.94 ALOGPS logP -0.77 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 0.19 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 311.85 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 194.36 m3·mol-1 Chemaxon Polarizability 77.99 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 - 0.8987 Blood Brain Barrier + 0.5384 Caco-2 permeable - 0.6828 P-glycoprotein substrate Substrate 0.5416 P-glycoprotein inhibitor I Non-inhibitor 0.712 P-glycoprotein inhibitor II Non-inhibitor 0.9899 Renal organic cation transporter Non-inhibitor 0.924 CYP450 2C9 substrate Non-substrate 0.778 CYP450 2D6 substrate Non-substrate 0.7937 CYP450 3A4 substrate Non-substrate 0.6602 CYP450 1A2 substrate Non-inhibitor 0.8475 CYP450 2C9 inhibitor Non-inhibitor 0.8279 CYP450 2D6 inhibitor Non-inhibitor 0.871 CYP450 2C19 inhibitor Non-inhibitor 0.7693 CYP450 3A4 inhibitor Non-inhibitor 0.6744 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8936 Ames test Non AMES toxic 0.5242 Carcinogenicity Non-carcinogens 0.8455 Biodegradation Not ready biodegradable 0.9973 Rat acute toxicity 2.4802 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9733 hERG inhibition (predictor II) Inhibitor 0.5136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 267.7601 predictedDeepCCS 1.0 (2019) [M+H]+ 269.48383 predictedDeepCCS 1.0 (2019) [M+Na]+ 275.81277 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