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Identification
Name2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER
Accession NumberDB07989
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 203.2356
Monoisotopic: 203.115758037
Chemical FormulaC9H17NO4
InChI KeyInChIKey=OVUHENJPIUQHLJ-MRVPVSSYSA-N
InChI
InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
IUPAC Name
methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
SMILES
[H][C@](CC(C)C)(N(O)C(C)=O)C(=O)OC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Fatty acid ester
  • Fatty acyl
  • Acetohydroxamic acid
  • Acetamide
  • Methyl ester
  • Hydroxamic acid
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.7953
Blood Brain Barrier+0.9106
Caco-2 permeable-0.5551
P-glycoprotein substrateNon-substrate0.8449
P-glycoprotein inhibitor INon-inhibitor0.7922
P-glycoprotein inhibitor IINon-inhibitor0.5424
Renal organic cation transporterNon-inhibitor0.9622
CYP450 2C9 substrateNon-substrate0.8033
CYP450 2D6 substrateNon-substrate0.8284
CYP450 3A4 substrateSubstrate0.5275
CYP450 1A2 substrateNon-inhibitor0.8547
CYP450 2C9 inhibitorNon-inhibitor0.8236
CYP450 2D6 inhibitorNon-inhibitor0.9089
CYP450 2C19 inhibitorNon-inhibitor0.8011
CYP450 3A4 inhibitorNon-inhibitor0.8049
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9795
Ames testNon AMES toxic0.5519
CarcinogenicityNon-carcinogens0.5907
BiodegradationNot ready biodegradable0.7137
Rat acute toxicity2.4094 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.998
hERG inhibition (predictor II)Non-inhibitor0.961
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.0 mg/mLALOGPS
logP0.48ALOGPS
logP0.64ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.68ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.84 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.15 m3·mol-1ChemAxon
Polarizability21.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
unknown
General Function:
Metalloendopeptidase activity
Specific Function:
Extracellular zinc metalloprotease.
Gene Name:
npr
Uniprot ID:
P00800
Molecular Weight:
60103.515 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 ]
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24