Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome

Identification

Name
Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome
Accession Number
DB01989  (EXPT02604)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 743.8066
Monoisotopic: 743.353338804
Chemical Formula
C36H52N6O9P
InChI Key
JVJRALIDWYDPLY-HEPRJOMSSA-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
(5S)-5-({[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-{[(1R)-1-[hydroxy({[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino})phosphoryl]-2-phenylethyl]-C-hydroxycarbonimidoyl}pentan-1-aminium
SMILES
[H][[email protected]@](C)(NP(O)(=O)[[email protected]]([H])(CC1=CC=CC=C1)N=C(O)[[email protected]]([H])(CCCC[NH3+])N=C(O)[[email protected]]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C(=O)N1CCC[[email protected]@]1([H])C(=O)OC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTolloid-like protein 2Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16741116
PubChem Substance
46506751
ChemSpider
20572427
HET
PKF
PDB Entries
1qji

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0078 mg/mLALOGPS
logP0.56ALOGPS
logP1.87ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area218.3 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity204.19 m3·mol-1ChemAxon
Polarizability77.48 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9856
Blood Brain Barrier-0.8105
Caco-2 permeable-0.7479
P-glycoprotein substrateSubstrate0.7659
P-glycoprotein inhibitor INon-inhibitor0.7238
P-glycoprotein inhibitor IINon-inhibitor0.8356
Renal organic cation transporterNon-inhibitor0.898
CYP450 2C9 substrateNon-substrate0.7178
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8556
CYP450 2C9 inhibitorNon-inhibitor0.7269
CYP450 2D6 inhibitorNon-inhibitor0.8859
CYP450 2C19 inhibitorNon-inhibitor0.6813
CYP450 3A4 inhibitorNon-inhibitor0.6855
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9422
Ames testNon AMES toxic0.6449
CarcinogenicityNon-carcinogens0.8758
BiodegradationNot ready biodegradable0.8979
Rat acute toxicity2.6005 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9186
hERG inhibition (predictor II)Inhibitor0.6501
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Protease which specifically processes pro-lysyl oxidase. Required for the embryonic development. Predominant protease, which in the development, influences dorsal-ventral patterning and skeletogene...
Gene Name
TLL2
Uniprot ID
Q9Y6L7
Uniprot Name
Tolloid-like protein 2
Molecular Weight
113555.78 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]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:51