[(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid
Identification
- Generic Name
- [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid
- DrugBank Accession Number
- DB07719
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid (DB07719)
- Weight
- Average: 385.435
Monoisotopic: 385.130756173 - Chemical Formula
- C16H23N3O6S
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PPSSYXOFPICMQD-CYBMUJFWSA-N
- InChI
- InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1
- IUPAC Name
- (3R)-2-[(tert-butoxy)carbonyl]-N-methyl-7-(sulfoamino)-1,2,3,4-tetrahydroisoquinoline-3-carboximidic acid
- SMILES
- [H]N(C)C(=O)[C@H]1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)N([H])S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327155
- PubChem Substance
- 99444190
- ChemSpider
- 4484397
- ZINC
- ZINC000014952656
- PDBe Ligand
- ENT
- PDB Entries
- 2f6y
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 0.11 mg/mL ALOGPS logP 0.43 ALOGPS logP -2.7 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) -3.4 Chemaxon pKa (Strongest Basic) 12.08 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 94.6 m3·mol-1 Chemaxon Polarizability 39.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7719 Blood Brain Barrier + 0.5259 Caco-2 permeable - 0.5981 P-glycoprotein substrate Substrate 0.7459 P-glycoprotein inhibitor I Inhibitor 0.6671 P-glycoprotein inhibitor II Non-inhibitor 0.558 Renal organic cation transporter Non-inhibitor 0.9093 CYP450 2C9 substrate Non-substrate 0.7697 CYP450 2D6 substrate Non-substrate 0.7978 CYP450 3A4 substrate Substrate 0.5895 CYP450 1A2 substrate Non-inhibitor 0.6873 CYP450 2C9 inhibitor Non-inhibitor 0.6594 CYP450 2D6 inhibitor Non-inhibitor 0.851 CYP450 2C19 inhibitor Non-inhibitor 0.6368 CYP450 3A4 inhibitor Non-inhibitor 0.7435 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7492 Ames test Non AMES toxic 0.5689 Carcinogenicity Non-carcinogens 0.5238 Biodegradation Not ready biodegradable 0.9952 Rat acute toxicity 2.6050 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9617 hERG inhibition (predictor II) Inhibitor 0.5488
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
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
- 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 September 15, 2010 21:25 / Updated at June 12, 2020 16:52