(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide
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Identification
- Generic Name
- (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide
- DrugBank Accession Number
- DB02276
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 445.404
Monoisotopic: 445.161401399 - Chemical Formula
- C18H28N3O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptide deformylase Not Available Escherichia coli (strain K12) - 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Anilides / Nitrobenzenes / Phosphoethanolamines / N-arylamides / Nitroaromatic compounds / Monoalkyl phosphates / N-acyl amines / Monosaccharides show 7 more
- Substituents
- Alkyl phosphate / Allyl-type 1,3-dipolar organic compound / Alpha-amino acid amide / Anilide / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group / Fatty acyl show 25 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
- HARXAJAHMRMERT-HOTGVXAUSA-N
- InChI
- InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1
- IUPAC Name
- {[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid
- SMILES
- [H][C@@](CC(C)C)(NC(=O)[C@]([H])(CCCC)OP(O)(O)=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754079
- PubChem Substance
- 46509038
- ChemSpider
- 16744106
- ZINC
- ZINC000003874621
- PDBe Ligand
- MLN
- PDB Entries
- 1bsj / 1bsk
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 0.0181 mg/mL ALOGPS logP 1.62 ALOGPS logP 2.91 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.42 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 168.1 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 109.01 m3·mol-1 Chemaxon Polarizability 43.68 Å3 Chemaxon Number of Rings 1 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 - 0.7412 Blood Brain Barrier + 0.5757 Caco-2 permeable - 0.6103 P-glycoprotein substrate Substrate 0.7252 P-glycoprotein inhibitor I Non-inhibitor 0.6525 P-glycoprotein inhibitor II Non-inhibitor 0.8888 Renal organic cation transporter Non-inhibitor 0.9691 CYP450 2C9 substrate Non-substrate 0.7563 CYP450 2D6 substrate Non-substrate 0.807 CYP450 3A4 substrate Substrate 0.5418 CYP450 1A2 substrate Non-inhibitor 0.7637 CYP450 2C9 inhibitor Non-inhibitor 0.6087 CYP450 2D6 inhibitor Non-inhibitor 0.8981 CYP450 2C19 inhibitor Non-inhibitor 0.5529 CYP450 3A4 inhibitor Non-inhibitor 0.7043 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6587 Ames test Non AMES toxic 0.571 Carcinogenicity Non-carcinogens 0.6757 Biodegradation Not ready biodegradable 0.965 Rat acute toxicity 2.6713 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9601 hERG inhibition (predictor II) Non-inhibitor 0.846
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]- 192.81572 predictedDeepCCS 1.0 (2019) [M+H]+ 195.21129 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.12383 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
- Gene Name
- def
- Uniprot ID
- P0A6K3
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 19328.23 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:14