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Identification
NameWRR-99
Accession NumberDB03573  (EXPT02751)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 364.436
Monoisotopic: 364.199822016
Chemical FormulaC19H28N2O5
InChI KeyKVZMXOVSHIMGNA-CVEARBPZSA-N
InChI
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1
IUPAC Name
(3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid
SMILES
[H][C@](O)(CC(O)=O)C(=O)N[C@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids and Derivatives
Alternative parentsAlpha Amino Acid Amides; Phenylpropylamines; Beta Hydroxy Acids and Derivatives; Secondary Alcohols; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines; Aldehydes
Substituentsphenylpropylamine; beta-hydroxy acid; hydroxy acid; benzene; carboxamide group; secondary alcohol; secondary carboxylic acid amide; carboxylic acid; enolate; polyamine; alcohol; amine; organonitrogen compound; aldehyde
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.7155
Blood Brain Barrier - 0.6057
Caco-2 permeable - 0.6957
P-glycoprotein substrate Substrate 0.7391
P-glycoprotein inhibitor I Non-inhibitor 0.8024
P-glycoprotein inhibitor II Non-inhibitor 0.9451
Renal organic cation transporter Non-inhibitor 0.9215
CYP450 2C9 substrate Non-substrate 0.8284
CYP450 2D6 substrate Non-substrate 0.8052
CYP450 3A4 substrate Non-substrate 0.5701
CYP450 1A2 substrate Non-inhibitor 0.9527
CYP450 2C9 substrate Non-inhibitor 0.8616
CYP450 2D6 substrate Non-inhibitor 0.9014
CYP450 2C19 substrate Non-inhibitor 0.8335
CYP450 3A4 substrate Non-inhibitor 0.8932
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9668
Ames test Non AMES toxic 0.8713
Carcinogenicity Non-carcinogens 0.9331
Biodegradation Not ready biodegradable 0.5381
Rat acute toxicity 1.9502 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9935
hERG inhibition (predictor II) Non-inhibitor 0.9523
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.149ALOGPS
logP1.26ALOGPS
logP1.48ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.73 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity96.53 m3·mol-1ChemAxon
Polarizability39.79 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5289258
PubChem Substance46505552
ChemSpider4451259
HETR99
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cruzipain

Kind: protein

Organism: Trypanosoma cruzi

Pharmacological action: unknown

Components

Name UniProt ID Details
Cruzipain P25779 Details

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
  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

2. Cathepsin F

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cathepsin F Q9UBX1 Details

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

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21