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Identification
NameN-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine
Accession NumberDB04276  (EXPT01317)
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: 360.4292
Monoisotopic: 360.224694095
Chemical FormulaC15H30N5O5
InChI KeyInChIKey=QPQNJAXBPHVASB-QWRGUYRKSA-O
InChI
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
IUPAC Name
[amino({4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}amino)methylidene]azanium
SMILES
CC(C)C[[email protected]](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
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
  • Guanidine
  • Carboxamide group
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic cation
  • 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-0.9491
Blood Brain Barrier-0.7364
Caco-2 permeable-0.7178
P-glycoprotein substrateSubstrate0.7631
P-glycoprotein inhibitor INon-inhibitor0.879
P-glycoprotein inhibitor IINon-inhibitor0.8645
Renal organic cation transporterNon-inhibitor0.9042
CYP450 2C9 substrateNon-substrate0.8484
CYP450 2D6 substrateNon-substrate0.7866
CYP450 3A4 substrateNon-substrate0.6118
CYP450 1A2 substrateNon-inhibitor0.8623
CYP450 2C9 inhibitorNon-inhibitor0.8332
CYP450 2D6 inhibitorNon-inhibitor0.8841
CYP450 2C19 inhibitorNon-inhibitor0.7922
CYP450 3A4 inhibitorNon-inhibitor0.9403
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9865
Ames testNon AMES toxic0.6456
CarcinogenicityNon-carcinogens0.8913
BiodegradationReady biodegradable0.7459
Rat acute toxicity2.4411 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.9292
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 Solubility1.1 mg/mLALOGPS
logP0.07ALOGPS
logP-3.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)11.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area179.37 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.54 m3·mol-1ChemAxon
Polarizability38.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
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
Staphylococcus aureus (strain MW2)
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
srtB
Uniprot ID:
Q8NX63
Molecular Weight:
29106.0 Da
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Calcium-dependent cysteine-type endopeptidase activity
Specific Function:
Calcium-regulated non-lysosomal thiol-protease which catalyze limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
Gene Name:
CAPN1
Uniprot ID:
P07384
Molecular Weight:
81889.325 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 17:24