NAV

D-pantetheine 4'-phosphate

Identification

Generic Name
D-pantetheine 4'-phosphate
DrugBank Accession Number
DB03912
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 358.348
Monoisotopic: 358.096358302
Chemical Formula
C11H23N2O7PS
Synonyms
  • (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide
  • 4'-Phosphopantetheine
  • Pantetheine-4'-phosphate
  • Phosphopantetheine

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UPhosphopantetheine adenylyltransferase Not Available Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
UPhosphopantetheine adenylyltransferase Not Available Shigella flexneri
UPhosphopantetheine adenylyltransferase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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
选择父母
Monoalkyl phosphates/N-acyl amines/Monosaccharides/Secondary carboxylic acid amides/二级醇/Alkylthiols/Organopnictogen compounds/Organonitrogen compounds/Organic oxides/Hydrocarbon derivatives
show 1 more
Substituents
Alcohol/Aliphatic acyclic compound/Alkyl phosphate/Alkylthiol/Beta amino acid or derivatives/Carbonyl group/Carboxamide group/Fatty acyl/Fatty amide/Hydrocarbon derivative
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
pantetheine 4'-phosphate (CHEBI:4222)
Affected organisms
Not Available

Chemical Identifiers

UNII
NM39WU8OFM
CAS number
2226-71-3
InChI Key
JDMUPRLRUUMCTL-VIFPVBQESA-N
InChI
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
IUPAC Name
[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid
SMILES
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS

References

一般References
Not Available
KEGG Compound
C01134
PubChem Compound
115254
PubChem Substance
46505104
ChemSpider
103123
ChEBI
4222
PDBe Ligand
PNS
Wikipedia
Phosphopantetheine
PDB Entries
1h1t/1od6/1qjc/1vlh/2fq0/2fq2/2 fva/2fvf/2k0x/2kr5…
show 81 more

Clinical Trials

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Phase Status Purpose Conditions Count

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 0.375 mg/mL ALOGPS
logP -0.71 ALOGPS
logP -1.7 Chemaxon
logS -3 ALOGPS
pKa (Strongest Acidic) 1.79 Chemaxon
pKa (Strongest Basic) -2 Chemaxon
Physiological Charge -2 Chemaxon
Hydrogen Acceptor Count 6 Chemaxon
Hydrogen Donor Count 6 Chemaxon
Polar Surface Area 145.19 Å2 Chemaxon
Rotatable Bond Count 10 Chemaxon
Refractivity 81.58 m3·mol-1 Chemaxon
Polarizability 34.34 Å3 Chemaxon
Number of Rings 0 Chemaxon
Bioavailability 1 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 - 0.7985
Blood Brain Barrier - 0.5578
Caco-2 permeable - 0.6626
P-glycoprotein substrate Substrate 0.5545
P-glycoprotein inhibitor I Inhibitor 0.5
P-glycoprotein inhibitor II Non-inhibitor 0.9326
Renal organic cation transporter Non-inhibitor 0.9584
CYP450 2C9 substrate Non-substrate 0.7672
CYP450 2D6 substrate Non-substrate 0.7838
CYP450 3A4 substrate Non-substrate 0.5477
CYP450 1A2 substrate Non-inhibitor 0.8359
CYP450 2C9 inhibitor Non-inhibitor 0.8343
CYP450 2D6 inhibitor Non-inhibitor 0.897
CYP450 2C19 inhibitor Non-inhibitor 0.712
CYP450 3A4 inhibitor Non-inhibitor 0.7661
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.927
Ames test Non AMES toxic 0.6488
Carcinogenicity Non-carcinogens 0.7638
Biodegradation Not ready biodegradable 0.9388
Rat acute toxicity 2.3203 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9785
hERG inhibition (predictor II) Non-inhibitor 0.8061
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-08ir-7695000000-0ee6ed099c01445060c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01u0-9540000000-9e756a71b573d020fa6e
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03nc-9300000000-d292b023d1133331f546
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-054k-9225000000-72a847152c51b3a3daa2
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-f29815698df8b18a410a
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-653db2061d8b7bf264f2

Targets

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Details 1.Phosphopantetheine adenylyltransferase
Kind
Protein
Organism
Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
Pharmacological action
Unknown
General Function
Pantetheine-phosphate adenylyltransferase activity
Specific Function
Reversibly transfers an adenylyl group from ATP to 4'-phosphopantetheine, yielding dephospho-CoA (dPCoA) and pyrophosphate.
Gene Name
coaD
Uniprot ID
Q72K87
Uniprot Name
Phosphopantetheine adenylyltransferase
分子量
17707.325 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]
Details 2.Phosphopantetheine adenylyltransferase
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Pantetheine-phosphate adenylyltransferase activity
Specific Function
Reversibly transfers an adenylyl group from ATP to 4'-phosphopantetheine, yielding dephospho-CoA (dPCoA) and pyrophosphate.
Gene Name
coaD
Uniprot ID
P0A6I8
Uniprot Name
Phosphopantetheine adenylyltransferase
分子量
17836.51 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]
Details 3.Phosphopantetheine adenylyltransferase
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Pantetheine-phosphate adenylyltransferase activity
Specific Function
Reversibly transfers an adenylyl group from ATP to 4'-phosphopantetheine, yielding dephospho-CoA (dPCoA) and pyrophosphate.
Gene Name
coaD
Uniprot ID
Q9WZK0
Uniprot Name
Phosphopantetheine adenylyltransferase
分子量
18249.19 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]

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