S-4-Nitrobutyryl-CoA
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Identification
- Generic Name
- S-4-Nitrobutyryl-CoA
- DrugBank Accession Number
- DB03245
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 882.622
Monoisotopic: 882.142151396 - Chemical Formula
- C25H41N8O19P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
- Affected organisms
- 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

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