RWJ-51084
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 2 more
- 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
- External Links
- PubChem Compound
- 5289320
- PubChem Substance
- 46505023
- ChemSpider
- 4451311
- BindingDB
- 50139747
- ChEMBL
- CHEMBL164138
- ZINC
- ZINC000012503351
- PDBe Ligand
- RWJ
- PDB Entries
- 1qcp
Clinical Trials
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
Property Value Source logP 2.09 Chemaxon pKa (Strongest Acidic) 12.64 Chemaxon pKa (Strongest Basic) 11.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 123.46 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 104.04 m3·mol-1 Chemaxon Polarizability 42.44 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9919 Blood Brain Barrier + 0.8765 Caco-2 permeable - 0.6986 P-glycoprotein substrate Substrate 0.5718 P-glycoprotein inhibitor I Non-inhibitor 0.8698 P-glycoprotein inhibitor II Non-inhibitor 0.5843 Renal organic cation transporter Non-inhibitor 0.5071 CYP450 2C9 substrate Non-substrate 0.8154 CYP450 2D6 substrate Non-substrate 0.7562 CYP450 3A4 substrate Non-substrate 0.6668 CYP450 1A2 substrate Inhibitor 0.6589 CYP450 2C9 inhibitor Non-inhibitor 0.6236 CYP450 2D6 inhibitor Non-inhibitor 0.7954 CYP450 2C19 inhibitor Non-inhibitor 0.5343 CYP450 3A4 inhibitor Inhibitor 0.5742 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6278 Ames test Non AMES toxic 0.7215 Carcinogenicity Non-carcinogens 0.9489 Biodegradation Not ready biodegradable 0.8099 Rat acute toxicity 2.4104 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9805 hERG inhibition (predictor II) Non-inhibitor 0.7431
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-4fd26f2c9a5546756ea6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0076-0359000000-8f900514b1769506a00e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00uj-1049000000-8e7fcc5e3b90b5a1f199 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-1192000000-59e96efd1bb41440b27b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-015i-9564000000-07d625cadeda5640e856 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1921000000-4a266e92914d894eab3f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.55627 predictedDeepCCS 1.0 (2019) [M+H]+ 190.91428 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.851 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-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
- 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