Succinyl-Coenzyme A

Identification

Name
Succinyl-Coenzyme A
Accession Number
DB03699  (EXPT02863)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
604-98-8
Weight
Average: 867.607
Monoisotopic: 867.131252359
Chemical Formula
C25H40N7O19P3S
InChI Key
VNOYUJKHFWYWIR-ITIYDSSPSA-N
InChI
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
IUPAC Name
4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferaseNot AvailableUnknown prokaryotic organism
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
KEGG Compound
C00091
PubChem Compound
92133
PubChem Substance
46506270
ChemSpider
83179
ChEBI
15380
HET
SCA
PDB Entries
1kgt / 2bwo / 2vzz / 3fsy / 4req / 5e3q / 5trl

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 Solubility3.84 mg/mLALOGPS
logP-0.61ALOGPS
logP-7.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 Å2ChemAxon
Rotatable Bond Count23ChemAxon
Refractivity183.1 m3·mol-1ChemAxon
Polarizability76.92 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5354
Blood Brain Barrier-0.8702
Caco-2 permeable-0.7258
P-glycoprotein substrateSubstrate0.7289
P-glycoprotein inhibitor INon-inhibitor0.7344
P-glycoprotein inhibitor IINon-inhibitor0.9939
Renal organic cation transporterNon-inhibitor0.9638
CYP450 2C9 substrateNon-substrate0.7799
CYP450 2D6 substrateNon-substrate0.7987
CYP450 3A4 substrateSubstrate0.5592
CYP450 1A2 substrateNon-inhibitor0.8091
CYP450 2C9 inhibitorNon-inhibitor0.7975
CYP450 2D6 inhibitorNon-inhibitor0.8382
CYP450 2C19 inhibitorNon-inhibitor0.7706
CYP450 3A4 inhibitorNon-inhibitor0.7851
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8953
Ames testNon AMES toxic0.6473
CarcinogenicityNon-carcinogens0.8502
BiodegradationNot ready biodegradable0.9867
Rat acute toxicity2.6856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9742
hERG inhibition (predictor II)Non-inhibitor0.6159
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1912000130-5d37f85b68294f1bcd7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0913000000-5f3ce9a55c6b75d06990
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2911000000-d4965f3bcf572b49e153
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-017j-8921150580-9a135870fabc65b05d2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003s-4910010010-1b02ce20692d0ded522e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-6900100000-44f1bfaeb10b1463a0bd

Taxonomy

Description
This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl thioesters
Direct Parent
Acyl CoAs
Alternative Parents
Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Thia fatty acids
show 22 more
Substituents
Coenzyme a or derivatives / Purine ribonucleoside diphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside 3',5'-bisphosphate / Ribonucleoside 3'-phosphate / Pentose-5-phosphate / Pentose phosphate / Glycosyl compound / N-glycosyl compound / Organic pyrophosphate
show 50 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
omega-carboxyacyl-CoA (CHEBI:15380)

Targets

Kind
Protein
Organism
Unknown prokaryotic organism
Pharmacological action
Unknown
General Function
2,3,4,5-tetrahydropyridine-2,6-dicarboxylate n-succinyltransferase activity
Specific Function
Not Available
Gene Name
dapD
Uniprot ID
P56220
Uniprot Name
2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase
Molecular Weight
29886.885 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:41