HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
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Identification
- Generic Name
- HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
- DrugBank Accession Number
- DB07434
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 457.4366
Monoisotopic: 457.159748115 - Chemical Formula
- C21H23N5O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Bacillus thermoproteolyticus - 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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Peptidomimetics
- Sub Class
- Hybrid peptides
- Direct Parent
- Hybrid peptides
- Alternative Parents
- Dipeptides / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Anilides / Nitrobenzenes / N-arylamides / Nitroaromatic compounds / 1,3-dicarbonyl compounds / Fatty amides show 8 more
- Substituents
- 1,3-dicarbonyl compound / Alanine or derivatives / Allyl-type 1,3-dipolar organic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Anilide / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound show 26 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
- TZWQPWGUQCSKDW-GUYCJALGSA-N
- InChI
- InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
- IUPAC Name
- (2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide
- SMILES
- [H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)C(=O)NO)C(=O)NCC(=O)NC1=CC=C(C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937074
- PubChem Substance
- 99443905
- ChemSpider
- 26330350
- ZINC
- ZINC000029342430
- PDBe Ligand
- BAN
- PDB Entries
- 5tln
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 0.0105 mg/mL ALOGPS logP 1.07 ALOGPS logP 0.71 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 8.78 Chemaxon pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 179.77 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 116.54 m3·mol-1 Chemaxon Polarizability 44.12 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 - 0.755 Blood Brain Barrier - 0.5066 Caco-2 permeable - 0.6 P-glycoprotein substrate Substrate 0.5718 P-glycoprotein inhibitor I Non-inhibitor 0.8061 P-glycoprotein inhibitor II Non-inhibitor 0.9221 Renal organic cation transporter Non-inhibitor 0.9276 CYP450 2C9 substrate Non-substrate 0.6893 CYP450 2D6 substrate Non-substrate 0.8257 CYP450 3A4 substrate Non-substrate 0.521 CYP450 1A2 substrate Non-inhibitor 0.7429 CYP450 2C9 inhibitor Non-inhibitor 0.7452 CYP450 2D6 inhibitor Non-inhibitor 0.89 CYP450 2C19 inhibitor Non-inhibitor 0.5461 CYP450 3A4 inhibitor Non-inhibitor 0.6771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.692 Ames test AMES toxic 0.6959 Carcinogenicity Non-carcinogens 0.5743 Biodegradation Not ready biodegradable 0.9922 Rat acute toxicity 2.5171 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9568 hERG inhibition (predictor II) Non-inhibitor 0.7071
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 191.41801 predictedDeepCCS 1.0 (2019) [M+H]+ 193.8136 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.72612 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- Kind
- Protein
- Organism
- Bacillus thermoproteolyticus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- npr
- Uniprot ID
- P00800
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60103.515 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 21:21 / Updated at June 12, 2020 16:52