3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE

Identification

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Name
3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
Accession Number
DB07900
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 189.209
Monoisotopic: 189.100107973
Chemical Formula
C8H15NO4
InChI Key
YVDHZNIQWHUORH-BQBZGAKWSA-N
InChI
InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
IUPAC Name
(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide
SMILES
[H][C@@](O)(C(=O)NO)[C@@]([H])(CC(C)C)C=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeutrophil collagenaseNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
5288561
PubChem Substance
99444371
ChemSpider
4450700
HET
HLE
PDB Entries
1kbc

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility41.9 mg/mLALOGPS
logP-0.18ALOGPS
logP-0.36ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)8.61ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.86 m3·mol-1ChemAxon
Polarizability18.93 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9134
Blood Brain Barrier+0.8985
Caco-2 permeable-0.6849
P-glycoprotein substrateNon-substrate0.7356
P-glycoprotein inhibitor INon-inhibitor0.8292
P-glycoprotein inhibitor IINon-inhibitor0.8612
Renal organic cation transporterNon-inhibitor0.9787
CYP450 2C9 substrateNon-substrate0.8389
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateNon-substrate0.5582
CYP450 1A2 substrateNon-inhibitor0.8716
CYP450 2C9 inhibitorNon-inhibitor0.8743
CYP450 2D6 inhibitorNon-inhibitor0.8805
CYP450 2C19 inhibitorNon-inhibitor0.8514
CYP450 3A4 inhibitorNon-inhibitor0.9382
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9718
Ames testAMES toxic0.5369
CarcinogenicityNon-carcinogens0.6626
BiodegradationNot ready biodegradable0.6418
Rat acute toxicity2.1934 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.9536
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Beta-hydroxy aldehydes / Secondary alcohols / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Monosaccharide / Beta-hydroxy aldehyde / Secondary alcohol / Hydroxamic acid / Carboxylic acid derivative / Organic nitrogen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can degrade fibrillar type I, II, and III collagens.
Gene Name
MMP8
Uniprot ID
P22894
Uniprot Name
Neutrophil collagenase
Molecular Weight
53411.72 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 02, 2019 07:56