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Identification
NameS-4-Nitrobutyryl-Coa
Accession NumberDB03245  (EXPT02298)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 883.629
Monoisotopic: 883.149976428
Chemical FormulaC25H42N8O19P3S
InChI KeyLXDJZADOCCLHJS-NEQUNHHKSA-N
InChI
InChI=1S/C25H42N8O19P3S/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,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1
IUPAC Name
{4-[(2-{3-[(2R)-3-[({[({[(2S,3R,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-oxobutyl}(hydroxy)nitroso
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](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[N](O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentAcyl CoAs
Alternative parentsPurine Ribonucleoside Diphosphates; Glycoamino Acids and Derivatives; Beta Amino Acids and Derivatives; Organic Pyrophosphates; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; N-substituted Imidazoles; Primary Aromatic Amines; Organic Phosphoric Acids; Organophosphate Esters; Thioesters; Oxolanes; Tetrahydrofurans; Thiocarboxylic Acid Esters; Secondary Carboxylic Acid Amides; Secondary Alcohols; Ethers; Carboxylic Acids; Enolates; Polyamines; Aldehydes
Substituentspurine ribonucleoside diphosphate; glyco amino acid; beta amino acid or derivative; organic pyrophosphate; purine; imidazopyrimidine; aminopyrimidine; phosphoric acid ester; primary aromatic amine; organic phosphate; pyrimidine; n-substituted imidazole; carboxylic-thioester; azole; oxolane; imidazole; tetrahydrofuran; secondary alcohol; carboxamide group; secondary carboxylic acid amide; thiocarboxylic acid ester; polyamine; thiocarboxylic acid derivative; carboxylic acid derivative; carboxylic acid; enolate; ether; primary amine; amine; alcohol; organonitrogen compound; aldehyde
Classification descriptionThis compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.7441
CYP450 2D6 substrate Non-inhibitor 0.871
CYP450 2C19 substrate Non-inhibitor 0.7006
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.64ALOGPS
logP1.84ALOGPS
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.96ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area420.14 Å2ChemAxon
Rotatable Bond Count24ChemAxon
Refractivity187.81 m3·mol-1ChemAxon
Polarizability78.16 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Substance46505726
HETNBC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glutaryl-CoA dehydrogenase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutaryl-CoA dehydrogenase, mitochondrial Q92947 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20