RWJ-51084

Identification

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Name
RWJ-51084
Accession Number
DB03251  (EXPT02826)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 387.499
Monoisotopic: 387.172895759
Chemical Formula
C19H25N5O2S
InChI Key
NQABUEUFRXDDFI-AWEZNQCLSA-N
InChI
InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
IUPAC Name
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]cyclopentanecarboxamide
SMILES
[H][C@@](CCCNC(N)=N)(NC(=O)C1CCCC1)C(=O)C1=NC2=C(S1)C=CC=C2

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
5289320
PubChem Substance
46505023
ChemSpider
4451311
BindingDB
50139747
ChEMBL
CHEMBL164138
HET
RWJ
PDB Entries
1qcp

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 Solubility0.0487 mg/mLALOGPS
logP2.21ALOGPS
logP1.99ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)11.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.96 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity114.33 m3·mol-1ChemAxon
Polarizability42.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.8765
Caco-2 permeable-0.6986
P-glycoprotein substrateSubstrate0.5718
P-glycoprotein inhibitor INon-inhibitor0.8698
P-glycoprotein inhibitor IINon-inhibitor0.5843
Renal organic cation transporterNon-inhibitor0.5071
CYP450 2C9 substrateNon-substrate0.8154
CYP450 2D6 substrateNon-substrate0.7562
CYP450 3A4 substrateNon-substrate0.6668
CYP450 1A2 substrateInhibitor0.6589
CYP450 2C9 inhibitorNon-inhibitor0.6236
CYP450 2D6 inhibitorNon-inhibitor0.7954
CYP450 2C19 inhibitorNon-inhibitor0.5343
CYP450 3A4 inhibitorInhibitor0.5742
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6278
Ames testNon AMES toxic0.7215
CarcinogenicityNon-carcinogens0.9489
BiodegradationNot ready biodegradable0.8099
Rat acute toxicity2.4104 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9805
hERG inhibition (predictor II)Non-inhibitor0.7431
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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Aryl alkyl ketones / Benzenoids / Thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
1,3-benzothiazole / Aryl alkyl ketone / Aryl ketone / Benzenoid / Azole / Heteroaromatic compound / Thiazole / Carboxamide group / Guanidine / Ketone
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzothiazoles, monocarboxylic acid amide, guanidines (CHEBI:45329)

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. 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 June 04, 2019 05:47