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Identification
NameN-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane
Accession NumberDB04126  (EXPT01318)
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: 316.3932
Monoisotopic: 316.199822016
Chemical FormulaC15H28N2O5
InChI KeyInChIKey=KBIWEWPGBHKYML-RYUDHWBXSA-N
InChI
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
IUPAC Name
(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
SMILES
[H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CC(C)C)C(=O)NCCC(C)C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Short-chain hydroxy acid
  • Branched fatty acid
  • Beta-hydroxy acid
  • N-acyl-amine
  • Hydroxy acid
  • Fatty amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • 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-0.5299
Blood Brain Barrier+0.5617
Caco-2 permeable-0.7115
P-glycoprotein substrateSubstrate0.6482
P-glycoprotein inhibitor INon-inhibitor0.6498
P-glycoprotein inhibitor IINon-inhibitor0.8425
Renal organic cation transporterNon-inhibitor0.955
CYP450 2C9 substrateNon-substrate0.8356
CYP450 2D6 substrateNon-substrate0.8072
CYP450 3A4 substrateNon-substrate0.5429
CYP450 1A2 substrateNon-inhibitor0.94
CYP450 2C9 inhibitorNon-inhibitor0.8892
CYP450 2D6 inhibitorNon-inhibitor0.927
CYP450 2C19 inhibitorNon-inhibitor0.8703
CYP450 3A4 inhibitorNon-inhibitor0.9347
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9758
Ames testNon AMES toxic0.8535
CarcinogenicityNon-carcinogens0.8842
BiodegradationReady biodegradable0.5418
Rat acute toxicity2.0096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9952
hERG inhibition (predictor II)Non-inhibitor0.9674
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 Solubility2.42 mg/mLALOGPS
logP0.47ALOGPS
logP0.63ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.73 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity80.99 m3·mol-1ChemAxon
Polarizability34.67 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:
Proteoglycan binding
Specific Function:
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name:
CTSB
Uniprot ID:
P07858
Molecular Weight:
37821.35 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Thyroid hormone binding
Specific Function:
Important for the overall degradation of proteins in lysosomes.
Gene Name:
CTSH
Uniprot ID:
P09668
Molecular Weight:
37393.43 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:23