BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
Star0
Identification
- Generic Name
- BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
- DrugBank Accession Number
- DB04647
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 580.436
Monoisotopic: 580.291574018 - Chemical Formula
- C26H41BN4O10
- 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 UD-alanyl-D-alanine carboxypeptidase DacA Not Available Escherichia coli O6:H1 (strain CFT073 / ATCC 700928 / UPEC) UD-alanyl-D-alanine carboxypeptidase DacA 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Glutamine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Benzyloxycarbonyls / N-acyl amines / Carbamate esters / Secondary carboxylic acid amides / Boronic acids / Organic carbonic acids and derivatives / Organic metalloid salts show 8 more
- Substituents
- Alkylborane / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Boronic acid / Boronic acid derivative / Carbamic acid ester show 24 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
- OTTYWVUOPWENAJ-HOJAQTOUSA-N
- InChI
- InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1
- IUPAC Name
- (2S)-4-{[(1S)-5-{[(benzyloxy)carbonyl]amino}-1-{[(1S)-1-(dihydroxyboranyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
- SMILES
- C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287824
- PubChem Substance
- 46508422
- ChemSpider
- 4450121
- ZINC
- ZINC000169748488
- PDBe Ligand
- BO9
- PDB Entries
- 1z6f
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 0.0237 mg/mL ALOGPS logP 1.17 ALOGPS logP 1.69 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.72 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 212.62 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 141.61 m3·mol-1 Chemaxon Polarizability 60.85 Å3 Chemaxon Number of Rings 1 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 - 0.7462 Blood Brain Barrier - 0.5554 Caco-2 permeable - 0.6757 P-glycoprotein substrate Substrate 0.7526 P-glycoprotein inhibitor I Non-inhibitor 0.5802 P-glycoprotein inhibitor II Non-inhibitor 0.9587 Renal organic cation transporter Non-inhibitor 0.9343 CYP450 2C9 substrate Non-substrate 0.7301 CYP450 2D6 substrate Non-substrate 0.7981 CYP450 3A4 substrate Non-substrate 0.5251 CYP450 1A2 substrate Non-inhibitor 0.8529 CYP450 2C9 inhibitor Non-inhibitor 0.8449 CYP450 2D6 inhibitor Non-inhibitor 0.8841 CYP450 2C19 inhibitor Non-inhibitor 0.6797 CYP450 3A4 inhibitor Non-inhibitor 0.6947 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8158 Ames test Non AMES toxic 0.6993 Carcinogenicity Non-carcinogens 0.8029 Biodegradation Not ready biodegradable 0.9808 Rat acute toxicity 2.4749 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9407 hERG inhibition (predictor II) Non-inhibitor 0.75
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsD-alanyl-D-alanine carboxypeptidase DacA
- Kind
- Protein
- Organism
- Escherichia coli O6:H1 (strain CFT073 / ATCC 700928 / UPEC)
- Pharmacological action
- Unknown
- General Function
- Removes C-terminal D-alanyl residues from sugar-peptide cell wall precursors.
- Specific Function
- Serine-type d-ala-d-ala carboxypeptidase activity
- Gene Name
- dacA
- Uniprot ID
- P0AEB3
- Uniprot Name
- D-alanyl-D-alanine carboxypeptidase DacA
- Molecular Weight
- 44443.62 Da
References
- Nicola G, Peddi S, Stefanova M, Nicholas RA, Gutheil WG, Davies C: Crystal structure of Escherichia coli penicillin-binding protein 5 bound to a tripeptide boronic acid inhibitor: a role for Ser-110 in deacylation. Biochemistry. 2005 Jun 14;44(23):8207-17. [Article]
2. DetailsD-alanyl-D-alanine carboxypeptidase DacA
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Serine-type d-ala-d-ala carboxypeptidase activity
- Specific Function
- Removes C-terminal D-alanyl residues from sugar-peptide cell wall precursors.
- Gene Name
- dacA
- Uniprot ID
- P0AEB2
- Uniprot Name
- D-alanyl-D-alanine carboxypeptidase DacA
- Molecular Weight
- 44443.62 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52