+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
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Identification
- Generic Name
- +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
- DrugBank Accession Number
- DB07985
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 352.4302
Monoisotopic: 352.189926032 - Chemical Formula
- C20H24N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
- Kingdom
- Organic compounds
- Super Class
- Lignans, neolignans and related compounds
- Class
- Not Available
- Sub Class
- Not Available
- Direct Parent
- Lignans, neolignans and related compounds
- Alternative Parents
- Linear 1,3-diarylpropanoids / Fatty acid methyl esters / Benzene and substituted derivatives / Methyl esters / Monocarboxylic acids and derivatives / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Amidine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboximidamide / Carboxylic acid amidine / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acid methyl ester show 13 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
- PVALLOSAENRPQO-INIZCTEOSA-N
- InChI
- InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
- IUPAC Name
- methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
- SMILES
- [H][C@](CCC1=CC=C(C=C1)C(N)=N)(CC(=O)OC)C1=CC=CC(=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444406
- PubChem Substance
- 99444456
- ChemSpider
- 392347
- ZINC
- ZINC000002043393
- PDBe Ligand
- IN4
- PDB Entries
- 1az8
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 0.0197 mg/mL ALOGPS logP 2.12 ALOGPS logP 2.35 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 11.95 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.04 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 123.93 m3·mol-1 Chemaxon Polarizability 38.81 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8927 Blood Brain Barrier + 0.9346 Caco-2 permeable - 0.6396 P-glycoprotein substrate Substrate 0.5484 P-glycoprotein inhibitor I Non-inhibitor 0.8887 P-glycoprotein inhibitor II Non-inhibitor 0.9449 Renal organic cation transporter Non-inhibitor 0.5733 CYP450 2C9 substrate Non-substrate 0.6686 CYP450 2D6 substrate Non-substrate 0.7987 CYP450 3A4 substrate Non-substrate 0.737 CYP450 1A2 substrate Non-inhibitor 0.6789 CYP450 2C9 inhibitor Non-inhibitor 0.8155 CYP450 2D6 inhibitor Non-inhibitor 0.8318 CYP450 2C19 inhibitor Non-inhibitor 0.7819 CYP450 3A4 inhibitor Non-inhibitor 0.788 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7169 Ames test Non AMES toxic 0.8396 Carcinogenicity Non-carcinogens 0.8306 Biodegradation Not ready biodegradable 0.9547 Rat acute toxicity 2.5019 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9673 hERG inhibition (predictor II) Non-inhibitor 0.8413
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fi3-0489000000-b40c47b8680999d10838 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f95-1090000000-c3f512d8d6fc87c9cba4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-029i-0149000000-cfefb887b334376ebf61 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-7092000000-8071b74cf6bbf63a095c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1794000000-e6e91714b56ba44877bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9030000000-69db2c364f58239378c3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.47821 predictedDeepCCS 1.0 (2019) [M+H]+ 179.83621 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.80415 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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 21:27 / Updated at June 12, 2020 16:52