ACV tripeptide
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Identification
- Generic Name
- ACV tripeptide
- DrugBank Accession Number
- DB02025
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 363.43
Monoisotopic: 363.146406237 - Chemical Formula
- C14H25N3O6S
- Synonyms
- (alpha-Aminoadipyl)-cys-val
- 5-(2-Aminoad)-cys-val
- AADCV
- ACV
- delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine
- L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine
- N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- 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
- Valine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / Medium-chain fatty acids / Methyl-branched fatty acids / Dicarboxylic acids and derivatives / N-acyl amines / Amino acids show 8 more
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Branched fatty acid show 27 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- dipeptide (CHEBI:28496)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O3VOU3H9VS
- CAS number
- 32467-88-2
- InChI Key
- BYEIJZFKOAXBBV-ATZCPNFKSA-N
- InChI
- InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
- IUPAC Name
- (2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
- SMILES
- CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C05556
- PubChem Compound
- 448130
- PubChem Substance
- 46506598
- ChemSpider
- 395032
- 1551571
- ChEBI
- 28496
- ChEMBL
- CHEMBL70421
- ZINC
- ZINC000003873037
- PDBe Ligand
- ACV
- PDB Entries
- 1bk0 / 1blz / 1qje / 2bjs / 6y0o / 6zae / 6zaf / 6zag / 6zah / 6zai … show 22 more
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 0.478 mg/mL ALOGPS logP -1.7 ALOGPS logP -3 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.94 Chemaxon pKa (Strongest Basic) 9.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 87.21 m3·mol-1 Chemaxon Polarizability 36.7 Å3 Chemaxon Number of Rings 0 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 - 0.5611 Blood Brain Barrier + 0.556 Caco-2 permeable - 0.8517 P-glycoprotein substrate Non-substrate 0.5694 P-glycoprotein inhibitor I Non-inhibitor 0.8779 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.9673 CYP450 2C9 substrate Non-substrate 0.8407 CYP450 2D6 substrate Non-substrate 0.8241 CYP450 3A4 substrate Non-substrate 0.629 CYP450 1A2 substrate Non-inhibitor 0.958 CYP450 2C9 inhibitor Non-inhibitor 0.9232 CYP450 2D6 inhibitor Non-inhibitor 0.9523 CYP450 2C19 inhibitor Non-inhibitor 0.9309 CYP450 3A4 inhibitor Non-inhibitor 0.9326 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9872 Ames test AMES toxic 0.509 Carcinogenicity Non-carcinogens 0.8992 Biodegradation Not ready biodegradable 0.6983 Rat acute toxicity 1.8780 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9962 hERG inhibition (predictor II) Non-inhibitor 0.9716
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-9687000000-6a6e3ccae410f84b6154 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-0239000000-f7b6529406a5c26087e5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0239000000-828f9458abdf8e881709 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-015a-1981000000-eb88fe547d1263c63efb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-2592000000-6078cc72e009e0038ec1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr6-3930000000-7969d64d0f32189f4629 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01r2-3920000000-4250dbb2aacccae4ab40 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]- 190.8908466 predictedDarkChem Lite v0.1.0 [M-H]- 186.01097 predictedDeepCCS 1.0 (2019) [M+H]+ 190.2473466 predictedDarkChem Lite v0.1.0 [M+H]+ 188.36897 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.1048466 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.17181 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52