(2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
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Identification
- Generic Name
- (2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- DrugBank Accession Number
- DB03820
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 429.468
Monoisotopic: 429.144394864 - Chemical Formula
- C17H25N4O7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-alanyl-D-alanine carboxypeptidase Not Available Streptomyces sp. (strain R61) - 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
- Penicillins / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Medium-chain fatty acids / Heterocyclic fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Thiazolidines / Tertiary carboxylic acid amides / Quaternary ammonium salts show 14 more
- Substituents
- Aliphatic heteropolycyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Azacycle / Azetidine / Beta-lactam show 35 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LDJWRKFRKCXUDO-RBQWDTSBSA-M
- InChI
- InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1
- IUPAC Name
- (2S,5R,6R)-6-[(6S)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- SMILES
- [H]N([C@@H](CCCCC(=O)N([H])[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H])C([O-])=O)C(=O)C[N+]([H])([H])[H]
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pw1
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 1.97 mg/mL ALOGPS logP -1.4 ALOGPS logP -4.2 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.09 Chemaxon pKa (Strongest Basic) 8.14 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 186.41 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.42 m3·mol-1 Chemaxon Polarizability 41.8 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 - 0.9903 Blood Brain Barrier - 0.9717 Caco-2 permeable - 0.738 P-glycoprotein substrate Substrate 0.7417 P-glycoprotein inhibitor I Non-inhibitor 0.8202 P-glycoprotein inhibitor II Non-inhibitor 0.9934 Renal organic cation transporter Non-inhibitor 0.932 CYP450 2C9 substrate Non-substrate 0.8539 CYP450 2D6 substrate Non-substrate 0.8026 CYP450 3A4 substrate Substrate 0.5603 CYP450 1A2 substrate Non-inhibitor 0.8668 CYP450 2C9 inhibitor Non-inhibitor 0.8539 CYP450 2D6 inhibitor Non-inhibitor 0.8973 CYP450 2C19 inhibitor Non-inhibitor 0.792 CYP450 3A4 inhibitor Non-inhibitor 0.9108 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9691 Ames test Non AMES toxic 0.7859 Carcinogenicity Non-carcinogens 0.8633 Biodegradation Not ready biodegradable 0.8255 Rat acute toxicity 2.1677 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9971 hERG inhibition (predictor II) Non-inhibitor 0.8385
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]- 198.97203 predictedDeepCCS 1.0 (2019) [M+H]+ 200.86743 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.51683 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsD-alanyl-D-alanine carboxypeptidase
- Kind
- Protein
- Organism
- Streptomyces sp. (strain R61)
- Pharmacological action
- Unknown
- General Function
- Serine-type d-ala-d-ala carboxypeptidase activity
- Specific Function
- Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e....
- Gene Name
- Not Available
- Uniprot ID
- P15555
- Uniprot Name
- D-alanyl-D-alanine carboxypeptidase
- Molecular Weight
- 42916.725 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52