NAV

ACV tripeptide

Identification

Generic Name
ACV tripeptide
DrugBank Accession Number
DB02025
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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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
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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
KEGG Compound
C05556
PubChem Compound
448130
PubChem Substance
46506598
ChemSpider
395032
RxNav
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.478 mg/mLALOGPS
logP-1.7ALOGPS
logP-3Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.94Chemaxon
pKa (Strongest Basic)9.15Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area158.82 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity87.21 m3·mol-1Chemaxon
Polarizability36.7 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5611
Blood Brain Barrier+0.556
Caco-2 permeable-0.8517
P-glycoprotein substrateNon-substrate0.5694
P-glycoprotein inhibitor INon-inhibitor0.8779
P-glycoprotein inhibitor IINon-inhibitor0.9937
Renal organic cation transporterNon-inhibitor0.9673
CYP450 2C9 substrateNon-substrate0.8407
CYP450 2D6 substrateNon-substrate0.8241
CYP450 3A4 substrateNon-substrate0.629
CYP450 1A2 substrateNon-inhibitor0.958
CYP450 2C9 inhibitorNon-inhibitor0.9232
CYP450 2D6 inhibitorNon-inhibitor0.9523
CYP450 2C19 inhibitorNon-inhibitor0.9309
CYP450 3A4 inhibitorNon-inhibitor0.9326
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9872
Ames testAMES toxic0.509
CarcinogenicityNon-carcinogens0.8992
BiodegradationNot ready biodegradable0.6983
Rat acute toxicity1.8780 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.9716
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00kf-9687000000-6a6e3ccae410f84b6154
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-0239000000-f7b6529406a5c26087e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0239000000-828f9458abdf8e881709
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-015a-1981000000-eb88fe547d1263c63efb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-2592000000-6078cc72e009e0038ec1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-3930000000-7969d64d0f32189f4629
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-3920000000-4250dbb2aacccae4ab40
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.8908466
predicted
DarkChem Lite v0.1.0
[M-H]-186.01097
predicted
DeepCCS 1.0 (2019)
[M+H]+190.2473466
predicted
DarkChem Lite v0.1.0
[M+H]+188.36897
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.1048466
predicted
DarkChem Lite v0.1.0
[M+Na]+195.17181
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52