Pantothenoylaminoethenethiol

Identification

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Name
Pantothenoylaminoethenethiol
Accession Number
DB03738  (EXPT02522)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 276.353
Monoisotopic: 276.114377828
Chemical Formula
C11H20N2O4S
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-{[(Z)-2-sulfanylethenyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
SMILES
[H]\C(S)=C(/[H])N=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)CO

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447227
PubChem Substance
46508070
ChemSpider
394382
HET
PCO
PDB Entries
1mvn

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.22 mg/mLALOGPS
logP0.58ALOGPS
logP-0.39ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)5.73ChemAxon
pKa (Strongest Basic)4.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area105.64 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity71.16 m3·mol-1ChemAxon
Polarizability28.24 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Beta amino acid or derivatives / Fatty amide / Monosaccharide / N-acyl-amine / Fatty acyl / Carboxamide group / Secondary alcohol / Secondary carboxylic acid amide / Alkylthiol / Thioenol
show 12 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:23