RPR128515

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
RPR128515
Accession Number
DB04424  (EXPT02814)
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: 458.5521
Monoisotopic: 458.231790846
Chemical Formula
C27H30N4O3
InChI Key
XFKVLKLCLYJKNF-MZNJEOGPSA-N
InChI
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
IUPAC Name
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES
COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=CC(CN)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
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
5497056
PubChem Substance
46505559
ChemSpider
4593652
BindingDB
12597
ChEMBL
CHEMBL48046
HET
RPR
PDB Entries
1ezq / 1f0u

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 Solubility0.00158 mg/mLALOGPS
logP2.92ALOGPS
logP3.14ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)11.46ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area131.29 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity144.56 m3·mol-1ChemAxon
Polarizability51.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9762
Blood Brain Barrier+0.9723
Caco-2 permeable-0.6217
P-glycoprotein substrateNon-substrate0.5197
P-glycoprotein inhibitor INon-inhibitor0.8596
P-glycoprotein inhibitor IINon-inhibitor0.6193
Renal organic cation transporterNon-inhibitor0.7473
CYP450 2C9 substrateNon-substrate0.7489
CYP450 2D6 substrateNon-substrate0.8011
CYP450 3A4 substrateNon-substrate0.6533
CYP450 1A2 substrateNon-inhibitor0.6388
CYP450 2C9 inhibitorNon-inhibitor0.7679
CYP450 2D6 inhibitorNon-inhibitor0.8488
CYP450 2C19 inhibitorNon-inhibitor0.6971
CYP450 3A4 inhibitorNon-inhibitor0.7681
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8526
Ames testNon AMES toxic0.6022
CarcinogenicityNon-carcinogens0.7088
BiodegradationNot ready biodegradable0.9328
Rat acute toxicity2.3674 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9988
hERG inhibition (predictor II)Non-inhibitor0.7329
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

Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Beta amino acids and derivatives / Benzamides / Phenylmethylamines / Benzoyl derivatives / Benzylamines / Aralkylamines / Fatty acid esters / Methyl esters / Secondary carboxylic acid amides / Carboximidamides
show 7 more
Substituents
Biphenyl / Beta amino acid or derivatives / Benzamide / Benzoic acid or derivatives / Benzoyl / Benzylamine / Phenylmethylamine / Aralkylamine / Fatty acid ester / Fatty acyl
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 August 02, 2019 07:33