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Identification
NameCarbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome
Accession NumberDB01989  (EXPT02604)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 743.8066
Monoisotopic: 743.353338804
Chemical FormulaC36H52N6O9P
InChI KeyJVJRALIDWYDPLY-RJHOZCNWSA-O
InChI
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28+,29-,30-,31-/m0/s1
IUPAC Name
[(1S)-1-[(2R)-6-azaniumyl-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl]({[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino})phosphinic acid
SMILES
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)OCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentPeptides
Alternative parentsN-acyl-alpha Amino Acids; Alpha Amino Acid Esters; Alpha Amino Acid Amides; N-acyl Amines; Benzyloxycarbonyls; Benzylethers; Pyrrolidinecarboxamides; Pyrrolidine Carboxylic Acids; Dicarboxylic Acids and Derivatives; Tertiary Carboxylic Acid Amides; Organic Phosphonic Acids; Tertiary Amines; Carbamic Acids and Derivatives; Carboxylic Acid Esters; Secondary Carboxylic Acid Amides; Enolates; Polyamines; Carboxylic Acids; Ethers
Substituentsn-acyl-alpha-amino acid; alpha-amino acid ester; n-acyl-alpha amino acid or derivative; alpha-amino acid amide; n-acyl-amine; benzyloxycarbonyl; alpha-amino acid or derivative; benzylether; pyrrolidine carboxylic acid or derivative; pyrrolidine carboxylic acid; pyrrolidine-2-carboxamide; benzene; dicarboxylic acid derivative; tertiary carboxylic acid amide; pyrrolidine; phosphonic acid derivative; phosphonic acid; secondary carboxylic acid amide; tertiary amine; carbamic acid derivative; carboxylic acid ester; carboxamide group; ether; carboxylic acid; polyamine; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
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 - 0.9856
Blood Brain Barrier - 0.8105
Caco-2 permeable - 0.7479
P-glycoprotein substrate Substrate 0.7659
P-glycoprotein inhibitor I Non-inhibitor 0.7238
P-glycoprotein inhibitor II Non-inhibitor 0.8356
Renal organic cation transporter Non-inhibitor 0.898
CYP450 2C9 substrate Non-substrate 0.7178
CYP450 2D6 substrate Non-substrate 0.8231
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Non-inhibitor 0.8556
CYP450 2C9 substrate Non-inhibitor 0.7269
CYP450 2D6 substrate Non-inhibitor 0.8859
CYP450 2C19 substrate Non-inhibitor 0.6813
CYP450 3A4 substrate Non-inhibitor 0.6855
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9422
Ames test Non AMES toxic 0.6449
Carcinogenicity Non-carcinogens 0.8758
Biodegradation Not ready biodegradable 0.8979
Rat acute toxicity 2.6005 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9186
hERG inhibition (predictor II) Inhibitor 0.6501
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.78e-03 g/lALOGPS
logP0.07ALOGPS
logP0.095ChemAxon
logS-5.5ALOGPS
pKa (strongest acidic)3.02ChemAxon
pKa (strongest basic)10.2ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count5ChemAxon
polar surface area211.32ChemAxon
rotatable bond count19ChemAxon
refractivity203.14ChemAxon
polarizability75.58ChemAxon
number of rings4ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936276
PubChem Substance46506751
ChemSpider2559324
HETPKF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Tolloid-like protein 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tolloid-like protein 2 Q9Y6L7 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 17:17