S-4-Nitrobutyryl-CoA

Identification

Name

S-4-Nitrobutyryl-CoA

Accession Number

DB03245

Description

Not Available

Type

Small Molecule

Groups

Experimental

Structure

Download

MOLSDFPDBSMILESInChI

Similar Structures

Structure for S-4-Nitrobutyryl-CoA (DB03245)

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Weight

Average: 882.622
Monoisotopic: 882.142151396

Chemical Formula

C₂₅H₄₁N₈O₁₉P₃S

Synonyms

Not Available

Pharmacology

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Indication

Not Available

Contraindications & Blackbox Warnings

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

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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 / Aminopyrimidines and derivatives / Imidolactams / N-acyl amines / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / C-nitro compounds / Secondary alcohols / Secondary carboxylic acid amides / Thioesters / Carbothioic S-esters / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Oxacyclic compounds / Organic oxoazanium compounds / Carbonyl compounds / Organopnictogen compounds / Organic zwitterions / Primary amines / Organic oxides / Hydrocarbon derivatives

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 / Beta amino acid or derivatives / C-nitro compound / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Coenzyme a or derivatives / Fatty amide / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / Imidolactam / Monoalkyl phosphate / Monosaccharide / Monosaccharide phosphate / N-acyl-amine / N-glycosyl compound / N-substituted imidazole / Organic 1,3-dipolar compound / Organic nitro compound / Organic nitrogen compound / Organic oxide / Organic oxoazanium / Organic oxygen compound / Organic phosphoric acid derivative / Organic pyrophosphate / Organic zwitterion / Organoheterocyclic compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Organosulfur compound / Oxacycle / Pentose monosaccharide / Pentose phosphate / Pentose-5-phosphate / Phosphoric acid ester / Primary amine / Propargyl-type 1,3-dipolar organic compound / Purine / Purine ribonucleoside 3',5'-bisphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside diphosphate / Pyrimidine / Ribonucleoside 3'-phosphate / Secondary alcohol / Secondary carboxylic acid amide / Sulfenyl compound / Tetrahydrofuran / Thiocarboxylic acid ester / Thiocarboxylic acid or derivatives

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

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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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Details1. Glutaryl-CoA dehydrogenase, mitochondrial

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

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]

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