Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanine
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Identification
- Generic Name
- Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanine
- DrugBank Accession Number
- DB03927
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 303.3116
Monoisotopic: 303.143035419 - Chemical Formula
- C12H21N3O6
- 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
- N-acyl-L-alpha-amino acids / Alpha amino acid amides / Alanine and derivatives / Medium-chain fatty acids / Amino fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Amino acids / Carboxylic acids show 5 more
- Substituents
- Alanine or derivatives / Aliphatic acyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Carbonyl group show 21 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZMQJQOKNTYQVHO-SFYZADRCSA-N
- InChI
- InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
- IUPAC Name
- (2S)-2-(2-aminoacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid
- SMILES
- [H]N([H])CC(=O)N([H])[C@@H](CCCCC(=O)N([H])[C@H](C)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446307
- PubChem Substance
- 46506012
- ChemSpider
- 393700
- ZINC
- ZINC000003581164
- PDBe Ligand
- REY
- PDB Entries
- 1iki
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 logP -4.3 Chemaxon pKa (Strongest Acidic) 3.28 Chemaxon pKa (Strongest Basic) 8.14 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 70.59 m3·mol-1 Chemaxon Polarizability 30.14 Å3 Chemaxon Number of Rings 0 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 - 0.9537 Blood Brain Barrier + 0.7861 Caco-2 permeable - 0.7995 P-glycoprotein substrate Substrate 0.5599 P-glycoprotein inhibitor I Non-inhibitor 0.9415 P-glycoprotein inhibitor II Non-inhibitor 0.9584 Renal organic cation transporter Non-inhibitor 0.9466 CYP450 2C9 substrate Non-substrate 0.8193 CYP450 2D6 substrate Non-substrate 0.824 CYP450 3A4 substrate Non-substrate 0.6676 CYP450 1A2 substrate Non-inhibitor 0.9649 CYP450 2C9 inhibitor Non-inhibitor 0.9479 CYP450 2D6 inhibitor Non-inhibitor 0.9584 CYP450 2C19 inhibitor Non-inhibitor 0.953 CYP450 3A4 inhibitor Non-inhibitor 0.9479 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9924 Ames test Non AMES toxic 0.8166 Carcinogenicity Non-carcinogens 0.9162 Biodegradation Ready biodegradable 0.8732 Rat acute toxicity 1.7329 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.971 hERG inhibition (predictor II) Non-inhibitor 0.959
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053r-9240000000-1f2860f9914962d87a62 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0391000000-471baae8e488fd902c07 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0pc9-4193000000-775c489537807289c30e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-003s-0940000000-c348650c95b5e64cb196 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-9470000000-8d59b54a2df3a682e26d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0h6s-5920000000-aa511a007de35fd72d49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06vu-7920000000-c8ac5d89b2e769e63d00 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]- 167.79576 predictedDeepCCS 1.0 (2019) [M+H]+ 170.15376 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.77919 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