Nitromethyldethia Coenzyme A

Identification

Name
Nitromethyldethia Coenzyme A
Accession Number
DB04230  (EXPT02369)
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: 794.4933
Monoisotopic: 794.143865956
Chemical Formula
C22H37N8O18P3
InChI Key
PUGKTLRHGHIDCJ-GORZOVPNSA-N
InChI
InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1
IUPAC Name
(2R)-4-({[({[(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)-2-hydroxy-3,3-dimethyl-N-{2-[(3-nitropropyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
SMILES
[H][[email protected]](O)(C(O)=NCCC(O)=NCCCN(=O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[[email protected]@]1([H])O[[email protected]@]([H])(N2C=NC3=C(N)N=CN=C23)[[email protected]]([H])(O)[[email protected]]1([H])OP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCitrate synthase, mitochondrialNot AvailableHuman
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
5289039
PubChem Substance
46507227
ChemSpider
4451083
HET
NMX
PDB Entries
1amz

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 Solubility7.01 mg/mLALOGPS
logP-0.66ALOGPS
logP-4.6ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area399.36 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity166.79 m3·mol-1ChemAxon
Polarizability69.83 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7984
Blood Brain Barrier-0.7314
Caco-2 permeable-0.6545
P-glycoprotein substrateSubstrate0.8126
P-glycoprotein inhibitor INon-inhibitor0.7274
P-glycoprotein inhibitor IINon-inhibitor0.9485
Renal organic cation transporterNon-inhibitor0.9511
CYP450 2C9 substrateNon-substrate0.868
CYP450 2D6 substrateNon-substrate0.8033
CYP450 3A4 substrateSubstrate0.5784
CYP450 1A2 substrateNon-inhibitor0.7591
CYP450 2C9 inhibitorNon-inhibitor0.782
CYP450 2D6 inhibitorNon-inhibitor0.872
CYP450 2C19 inhibitorNon-inhibitor0.7171
CYP450 3A4 inhibitorNon-inhibitor0.7688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8681
Ames testAMES toxic0.5265
CarcinogenicityNon-carcinogens0.7942
BiodegradationNot ready biodegradable0.9767
Rat acute toxicity2.6278 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8386
hERG inhibition (predictor II)Non-inhibitor0.6472
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/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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside diphosphates
Alternative Parents
Purine ribonucleoside 3',5'-bisphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates
show 19 more
Substituents
Purine ribonucleoside diphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside 3',5'-bisphosphate / Ribonucleoside 3'-phosphate / Pentose-5-phosphate / Pentose phosphate / Beta amino acid or derivatives / Glycosyl compound / N-glycosyl compound / 6-aminopurine
show 50 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Not Available
Gene Name
CS
Uniprot ID
O75390
Uniprot Name
Citrate synthase, mitochondrial
Molecular Weight
51712.025 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 December 01, 2017 15:25