Identification
NameN-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine
Accession NumberDB04276  (EXPT01317)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 360.4292
Monoisotopic: 360.224694095
Chemical FormulaC15H30N5O5
InChI KeyQPQNJAXBPHVASB-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+]
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
NPQTN specific sortase BProteinunknownNot AvailableStaphylococcus aureus (strain MW2)A0A0H3JWX6 details
Calpain-1 catalytic subunitProteinunknownNot AvailableHumanP07384 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentLeucine and derivatives
Alternative ParentsN-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Branched fatty acids / Hydroxy fatty acids / N-acyl amines / Secondary carboxylic acid amides / Secondary alcohols / Guanidines
SubstituentsLeucine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Beta-hydroxy acid / Branched fatty acid / Short-chain hydroxy acid / Hydroxy fatty acid / Fatty amide / Fatty acyl / Fatty acid
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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:
A0A0H3JWX6
Molecular Weight:
29105.235 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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:54