(S)-Hmg-Coa

Identification

Generic Name: (S)-Hmg-Coa
DrugBank Accession Number: DB03169
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: MOL SDF PDB SMILES InChI

Similar Structures
Structure for (S)-Hmg-Coa (DB03169)
Synonyms: Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates

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Contraindications & Blackbox Warnings

Avoid life-threatening adverse drug events

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
U3-hydroxy-3-methylglutaryl-coenzyme A reductase	Not Available	Humans
U3-hydroxy-3-methylglutaryl-coenzyme A reductase	Not Available	Pseudomonas mevalonii
U3-hydroxy-3-methylglutaryl CoA synthase	Not Available	Staphylococcus aureus (strain MW2)

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

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 (s)-3-hydroxy-3-alkylglutaryl coas. These are 3-hydroxy-3-alkylglutaryl-CoAs where the 3-hydroxy-3-alkylglutaryl component has (S)-configuration.
Kingdom: Organic compounds
Super Class: Lipids and lipid-like molecules
Class: Fatty Acyls
Sub Class: Fatty acyl thioesters
Direct Parent: (S)-3-hydroxy-3-alkylglutaryl CoAs
Alternative Parents: (S)-3-hydroxyacyl CoAs / (R)-3-hydroxyacyl CoAs / 2,3,4-saturated fatty acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Beta amino acids and derivatives / Glycosylamines / Monosaccharide phosphates

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Substituents: 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole

show 49 more
Molecular Framework: Aromatic heteropolycyclic compounds
External Descriptors: carboxylic acid anion, acyl-CoA oxoanion (CHEBI:43074)

Affected organisms

Not Available

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: CABVTRNMFUVUDM-VRHQGPGLSA-I
InChI: InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1
IUPAC Name: (3S)-5-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-3-hydroxy-3-methyl-5-oxopentanoate
SMILES: [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C[C@@](C)(O)CC([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

References

General References

Not Available

External Links

PubChem Compound: 131704231
PubChem Substance: 46506416
ChemSpider: 4450704
ChEBI: 43074
PDBe Ligand: HMG

PDB Entries

1dq9 / 1qax / 1xpk / 1xpm / 2fa0 / 2wya / 4i6a / 5hwo / 5wpk / 7m1z

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	9.0 mg/mL	ALOGPS
logP	-0.14	ALOGPS
logP	-4.8	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.82	Chemaxon
pKa (Strongest Basic)	3.92	Chemaxon
Physiological Charge	-5	Chemaxon
Hydrogen Acceptor Count	22	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	442.29 Å²	Chemaxon
Rotatable Bond Count	24	Chemaxon
Refractivity	224.44 m³·mol^-1	Chemaxon
Polarizability	78.81 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

Not Available

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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insights and accelerate drug research.

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Details1. 3-hydroxy-3-methylglutaryl-coenzyme A reductase

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Nadph binding
Specific Function: Transmembrane glycoprotein that is the rate-limiting enzyme in cholesterol biosynthesis as well as in the biosynthesis of nonsterol isoprenoids that are essential for normal cell function including...
Gene Name: HMGCR
Uniprot ID: P04035
Uniprot Name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Molecular Weight: 97475.155 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. [Article]
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. [Article]

Details2. 3-hydroxy-3-methylglutaryl-coenzyme A reductase

Kind: Protein
Organism: Pseudomonas mevalonii
Pharmacological action: Unknown

General Function: Hydroxymethylglutaryl-coa reductase activity
Specific Function: P.mevalonii can use mevalonate as sole carbon source. With this enzyme mevalonate is deacetylated to HMG-CoA.
Gene Name: mvaA
Uniprot ID: P13702
Uniprot Name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Molecular Weight: 45589.915 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. [Article]
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. [Article]

Details3. 3-hydroxy-3-methylglutaryl CoA synthase

Kind: Protein
Organism: Staphylococcus aureus (strain MW2)
Pharmacological action: Unknown

General Function: Not Available
Specific Function: Hydroxymethylglutaryl-coa synthase activity
Gene Name: mvaS
Uniprot ID: A0A0H3K1U2
Uniprot Name: 3-hydroxy-3-methylglutaryl CoA synthase
Molecular Weight: 43205.095 Da

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