S-4-Nitrobutyryl-CoA
Identification
- Name
- S-4-Nitrobutyryl-CoA
- Accession Number
- DB03245
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 882.622
Monoisotopic: 882.142151396 - Chemical Formula
- C25H41N8O19P3S
- Synonyms
- Not Available
Pharmacology
- Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset
- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGlutaryl-CoA dehydrogenase, mitochondrial Not Available Humans - 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
- Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data
- Toxicity
- Not Available
- Affected organisms
- 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 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 / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Monoalkyl phosphates show 22 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Allyl-type 1,3-dipolar organic compound / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 53 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PXNIOQHGCSEKCC-CITAKDKDSA-N
- InChI
- InChI=1S/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4-nitrobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSC(=O)CCC[N+]([O-])=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448575
- PubChem Substance
- 46505726
- ChemSpider
- 395333
- ZINC
- ZINC000195757740
- PDBe Ligand
- NBC
- PDB Entries
- 1sir
Clinical Trials
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 3.62 mg/mL ALOGPS logP -0.42 ALOGPS logP -5.8 ChemAxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.83 ChemAxon pKa (Strongest Basic) 4.89 ChemAxon Physiological Charge -4 ChemAxon Hydrogen Acceptor Count 19 ChemAxon Hydrogen Donor Count 9 ChemAxon Polar Surface Area 406.77 Å2 ChemAxon Rotatable Bond Count 24 ChemAxon Refractivity 186.69 m3·mol-1 ChemAxon Polarizability 77.68 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9875 Blood Brain Barrier - 0.7669 Caco-2 permeable - 0.6531 P-glycoprotein substrate Substrate 0.7881 P-glycoprotein inhibitor I Non-inhibitor 0.6452 P-glycoprotein inhibitor II Non-inhibitor 0.9733 Renal organic cation transporter Non-inhibitor 0.9507 CYP450 2C9 substrate Non-substrate 0.8228 CYP450 2D6 substrate Non-substrate 0.7979 CYP450 3A4 substrate Substrate 0.5703 CYP450 1A2 substrate Non-inhibitor 0.7475 CYP450 2C9 inhibitor Non-inhibitor 0.7441 CYP450 2D6 inhibitor Non-inhibitor 0.871 CYP450 2C19 inhibitor Non-inhibitor 0.7006 CYP450 3A4 inhibitor Non-inhibitor 0.5894 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8381 Ames test AMES toxic 0.5137 Carcinogenicity Non-carcinogens 0.7763 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.6259 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9236 hERG inhibition (predictor II) Non-inhibitor 0.6098
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on the ch-ch group of donors, with a flavin as acceptor
- Specific Function
- Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer fla...
- Gene Name
- GCDH
- Uniprot ID
- Q92947
- Uniprot Name
- Glutaryl-CoA dehydrogenase, mitochondrial
- Molecular Weight
- 48126.715 Da
References
- 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]
- 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 13:24 / Updated on June 12, 2020 16:52