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Identification
NameHydroxyaminovaline
Accession NumberDB02697  (EXPT01693)
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: 132.161
Monoisotopic: 132.089877638
Chemical FormulaC5H12N2O2
InChI KeyInChIKey=USSBBYRBOWZYSB-SCSAIBSYSA-N
InChI
InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
IUPAC Name
(2R)-2-amino-N-hydroxy-3-methylbutanamide
SMILES
CC(C)[C@@H](N)C(=O)NO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Hydroxamic acid
  • Carboxamide group
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • 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+0.8617
Blood Brain Barrier+0.8695
Caco-2 permeable-0.6525
P-glycoprotein substrateNon-substrate0.757
P-glycoprotein inhibitor INon-inhibitor0.9047
P-glycoprotein inhibitor IINon-inhibitor0.994
Renal organic cation transporterNon-inhibitor0.9795
CYP450 2C9 substrateNon-substrate0.8648
CYP450 2D6 substrateNon-substrate0.8349
CYP450 3A4 substrateNon-substrate0.6722
CYP450 1A2 substrateNon-inhibitor0.9094
CYP450 2C9 inhibitorNon-inhibitor0.917
CYP450 2D6 inhibitorNon-inhibitor0.9239
CYP450 2C19 inhibitorNon-inhibitor0.8879
CYP450 3A4 inhibitorNon-inhibitor0.9275
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9735
Ames testAMES toxic0.8475
CarcinogenicityCarcinogens 0.5386
BiodegradationNot ready biodegradable0.9266
Rat acute toxicity2.0062 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.9531
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 Solubility179.0 mg/mLALOGPS
logP-0.85ALOGPS
logP-0.98ChemAxon
logS0.13ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)7.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.08 m3·mol-1ChemAxon
Polarizability13.51 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 Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such a...
Gene Name:
MMP13
Uniprot ID:
P45452
Molecular Weight:
53819.32 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
Gene Name:
MMP3
Uniprot ID:
P08254
Molecular Weight:
53976.84 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 07:24 / Updated on September 16, 2013 17:18