NAV

Pantothenoylaminoethenethiol

Identification

Generic Name
Pantothenoylaminoethenethiol
DrugBank Accession Number
DB03738
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 276.353
Monoisotopic: 276.114377828
Chemical Formula
C11H20N2O4S
Synonyms
  • 2,4-Dihydroxy-N-[2-(2-mercapto-vinylcarbamoyl)-ethyl]-3,3-dimethyl-butyramide
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphopantothenoylcysteine decarboxylaseNot AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Thioenols / Alkylthiols / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Alcohol / Aliphatic acyclic compound / Alkylthiol / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monosaccharide
show 12 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
GVPONLWGQFZYSV-UDIARPCQSA-N
InChI
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
IUPAC Name
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(1Z)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide
SMILES
[H]N(CCC(=O)N([H])\C=C/S)C(=O)[C@H](O)C(C)(C)CO

References

General References
Not Available
PubChem Compound
447227
PubChem Substance
46508070
ChemSpider
394382
ZINC
ZINC000103552970
PDBe Ligand
PCO
PDB Entries
1mvn

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
logP-1.6Chemaxon
pKa (Strongest Acidic)8.47Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area98.66 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity70.12 m3·mol-1Chemaxon
Polarizability28.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8403
Blood Brain Barrier-0.5266
Caco-2 permeable-0.6818
P-glycoprotein substrateSubstrate0.6425
P-glycoprotein inhibitor INon-inhibitor0.6433
P-glycoprotein inhibitor IINon-inhibitor0.9133
Renal organic cation transporterNon-inhibitor0.9529
CYP450 2C9 substrateNon-substrate0.7477
CYP450 2D6 substrateNon-substrate0.7901
CYP450 3A4 substrateNon-substrate0.5346
CYP450 1A2 substrateNon-inhibitor0.8713
CYP450 2C9 inhibitorNon-inhibitor0.8525
CYP450 2D6 inhibitorNon-inhibitor0.9122
CYP450 2C19 inhibitorNon-inhibitor0.8185
CYP450 3A4 inhibitorNon-inhibitor0.6846
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8766
Ames testNon AMES toxic0.7945
CarcinogenicityNon-carcinogens0.872
BiodegradationNot ready biodegradable0.9415
Rat acute toxicity1.9901 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9973
hERG inhibition (predictor II)Non-inhibitor0.9362
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-MSsplash10-0uk9-6940000000-c0d89e2924987a7702bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-7b585a967fdf0ba90b48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0290000000-d514132a4046089e7b37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2920000000-b2eb4bb00f18a52812f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022c-5900000000-34b609cdc680648cb8d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ba-8910000000-406c02b1c78c7a181407
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9300000000-638c5deeec707cf04d8a
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]-169.70012
predicted
DeepCCS 1.0 (2019)
[M+H]+172.05812
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.3416
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphopantothenoylcysteine decarboxylase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphopantothenoylcysteine decarboxylase activity
Specific Function
Necessary for the biosynthesis of coenzyme A. Catalyzes the decarboxylation of 4-phosphopantothenoylcysteine to form 4'-phosphopantotheine.
Gene Name
PPCDC
Uniprot ID
Q96CD2
Uniprot Name
Phosphopantothenoylcysteine decarboxylase
Molecular Weight
22394.965 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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