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Identification
Name1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid
Accession NumberDB03417  (EXPT00047)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 427.4985
Monoisotopic: 427.254317201
Chemical FormulaC18H33N7O5
InChI KeyBVNQCAHTTOIOEK-QWHCGFSZSA-N
InChI
InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13+/m0/s1
IUPAC Name
(2R,3R)-2-({[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}amino)-6-carbamimidamido-3-formylhexanoic acid
SMILES
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-carbamoyl-alpha Amino Acids
Alternative parentsPiperazine Carboxamides; Amino Fatty Acids; Heterocyclic Fatty Acids; Branched Fatty Acids; Diazinanes; Guanidines; Tertiary Amines; Enolates; Carboxylic Acids; Polyamines; Amidines; Aldehydes
Substituentspiperazine-1-carboxamide; 1,4-diazinane; piperazine; tertiary amine; guanidine; amidine; carboxylic acid; enolate; polyamine; organonitrogen compound; amine; aldehyde
Classification descriptionThis compound belongs to the n-carbamoyl-alpha amino acids.
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 - 0.7801
Blood Brain Barrier - 0.9701
Caco-2 permeable - 0.7064
P-glycoprotein substrate Substrate 0.8869
P-glycoprotein inhibitor I Non-inhibitor 0.8218
P-glycoprotein inhibitor II Non-inhibitor 0.9866
Renal organic cation transporter Non-inhibitor 0.8648
CYP450 2C9 substrate Non-substrate 0.802
CYP450 2D6 substrate Non-substrate 0.7541
CYP450 3A4 substrate Non-substrate 0.5978
CYP450 1A2 substrate Non-inhibitor 0.8459
CYP450 2C9 substrate Non-inhibitor 0.8457
CYP450 2D6 substrate Non-inhibitor 0.9232
CYP450 2C19 substrate Non-inhibitor 0.835
CYP450 3A4 substrate Non-inhibitor 0.9015
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0
Ames test Non AMES toxic 0.6894
Carcinogenicity Non-carcinogens 0.8961
Biodegradation Not ready biodegradable 0.9919
Rat acute toxicity 2.5279 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9395
hERG inhibition (predictor II) Non-inhibitor 0.7553
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.278ALOGPS
logP-0.83ALOGPS
logP-3.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)12.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area180.95 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity119.3 m3·mol-1ChemAxon
Polarizability45.39 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936667
PubChem Substance46509093
HET169
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 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
  3. 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

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