RB106
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Identification
- Generic Name
- RB106
- DrugBank Accession Number
- DB02669
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 412.502
Monoisotopic: 412.145677956 - Chemical Formula
- C22H24N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Bacillus thermoproteolyticus UThermolysin Not Available Geobacillus stearothermophilus - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-L-alpha-amino acids / Proline and derivatives / Alpha amino acid amides / Phenylpyrrolidines / N-acylpyrrolidines / Pyrrolidine carboxylic acids / Fatty amides / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Pyrroles show 10 more
- Substituents
- 2-phenylpyrrolidine / Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZWDQTNWLXALTOV-QYZOEREBSA-N
- InChI
- InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
- IUPAC Name
- (2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448087
- PubChem Substance
- 46507102
- ChemSpider
- 395001
- BindingDB
- 50051785
- ChEMBL
- CHEMBL419499
- ZINC
- ZINC000006580513
- PDBe Ligand
- TI3
- PDB Entries
- 1qf2
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 Water Solubility 0.0105 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.64 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.83 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 111.66 m3·mol-1 Chemaxon Polarizability 43.13 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 + 0.9275 Blood Brain Barrier - 0.6771 Caco-2 permeable - 0.695 P-glycoprotein substrate Substrate 0.5433 P-glycoprotein inhibitor I Non-inhibitor 0.8107 P-glycoprotein inhibitor II Non-inhibitor 0.9328 Renal organic cation transporter Non-inhibitor 0.8487 CYP450 2C9 substrate Non-substrate 0.7434 CYP450 2D6 substrate Non-substrate 0.8058 CYP450 3A4 substrate Non-substrate 0.618 CYP450 1A2 substrate Non-inhibitor 0.9471 CYP450 2C9 inhibitor Non-inhibitor 0.8237 CYP450 2D6 inhibitor Non-inhibitor 0.8919 CYP450 2C19 inhibitor Non-inhibitor 0.5948 CYP450 3A4 inhibitor Non-inhibitor 0.5497 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8792 Ames test Non AMES toxic 0.8844 Carcinogenicity Non-carcinogens 0.9032 Biodegradation Not ready biodegradable 0.8871 Rat acute toxicity 2.2085 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9885 hERG inhibition (predictor II) Non-inhibitor 0.6888
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-02gc-6943400000-905409a2e1d2ba5c1470 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-1594000000-b21a3f892bd40b8cd2db Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f76-2901000000-27e10640ddca915042d3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-4931000000-95157ff3b7bc7d2f1bff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-5916000000-9d34ab7ba6fc1cf719fd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-2925000000-0e8f7c9f2c8a8da0801e 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]- 183.37138 predictedDeepCCS 1.0 (2019) [M+H]+ 185.76695 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.54204 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- Kind
- Protein
- Organism
- Bacillus thermoproteolyticus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- npr
- Uniprot ID
- P00800
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60103.515 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]
2. DetailsThermolysin
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- nprS
- Uniprot ID
- P43133
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60616.22 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45