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Identification
Name[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine
Accession NumberDB04172  (EXPT03181)
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: 612.826
Monoisotopic: 612.345774744
Chemical FormulaC32H48N6O4S
InChI KeyWATXEHGLYJKXOF-MUUNZHRXSA-N
InChI
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1
IUPAC Name
3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propyl]benzene-1-carboximidamide
SMILES
CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[[email protected]](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Urokinase-type plasminogen activatorProteinunknownNot AvailableHumanP00749 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8648
Blood Brain Barrier-0.7267
Caco-2 permeable-0.7929
P-glycoprotein substrateSubstrate0.7929
P-glycoprotein inhibitor IInhibitor0.5393
P-glycoprotein inhibitor IINon-inhibitor0.6399
Renal organic cation transporterNon-inhibitor0.7556
CYP450 2C9 substrateNon-substrate0.5351
CYP450 2D6 substrateNon-substrate0.7979
CYP450 3A4 substrateNon-substrate0.5232
CYP450 1A2 substrateNon-inhibitor0.931
CYP450 2C9 inhibitorNon-inhibitor0.7572
CYP450 2D6 inhibitorNon-inhibitor0.8934
CYP450 2C19 inhibitorNon-inhibitor0.7513
CYP450 3A4 inhibitorNon-inhibitor0.6888
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9228
Ames testNon AMES toxic0.6416
CarcinogenicityNon-carcinogens0.6692
BiodegradationNot ready biodegradable0.9689
Rat acute toxicity2.4250 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9432
hERG inhibition (predictor II)Non-inhibitor0.5231
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 Solubility0.00871 mg/mLALOGPS
logP2.15ALOGPS
logP2.77ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.56ChemAxon
pKa (Strongest Basic)11.51ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.68 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity182.55 m3·mol-1ChemAxon
Polarizability67.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • Phenylpropylamine
  • Benzenesulfonamide
  • Amphetamine or derivatives
  • Phenylpropane
  • Cumene
  • Benzenoid
  • Piperazine
  • 1,4-diazinane
  • Monocyclic benzene moiety
  • Aminosulfonyl compound
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name:
PLAU
Uniprot ID:
P00749
Molecular Weight:
48507.09 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 August 17, 2016 12:24