RWJ-51084

Identification

Generic Name
RWJ-51084
DrugBank Accession Number
DB03251
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 387.499
Monoisotopic: 387.172895759
Chemical Formula
C19H25N5O2S
Synonyms
Not Available
External IDs
  • RWJ-51084

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
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Substituents
1,3-benzothiazole / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboximidamide
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzothiazoles, monocarboxylic acid amide, guanidines (CHEBI:45329)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide
SMILES
[H]N([H])C(=NCCC[C@H](N([H])C(=O)C1CCCC1)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H]

References

General References
Not Available
PubChem Compound
5289320
PubChem Substance
46505023
ChemSpider
4451311
BindingDB
50139747
ChEMBL
CHEMBL164138
ZINC
ZINC000012503351
PDBe Ligand
RWJ
PDB Entries
1qcp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP2.09Chemaxon
pKa (Strongest Acidic)12.64Chemaxon
pKa (Strongest Basic)11.09Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area123.46 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity104.04 m3·mol-1Chemaxon
Polarizability42.44 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/MSsplash10-000i-0019000000-4fd26f2c9a5546756ea6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0076-0359000000-8f900514b1769506a00e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00uj-1049000000-8e7fcc5e3b90b5a1f199
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-1192000000-59e96efd1bb41440b27b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-015i-9564000000-07d625cadeda5640e856
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1921000000-4a266e92914d894eab3f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.55627
predicted
DeepCCS 1.0 (2019)
[M+H]+190.91428
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.851
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52