NAV

RB106

Identification

Generic Name
RB106
DrugBank Accession Number
DB02669
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 412.502
Monoisotopic: 412.145677956
Chemical Formula
C22H24N2O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableBacillus thermoproteolyticus
UThermolysinNot AvailableGeobacillus 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
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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
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
PubChem Compound
448087
PubChem Substance
46507102
ChemSpider
395001
BindingDB
50051785
ChEMBL
CHEMBL419499
ZINC
ZINC000006580513
PDBe Ligand
TI3
PDB Entries
1qf2

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
Water Solubility0.0105 mg/mLALOGPS
logP2.96ALOGPS
logP2.64Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.83Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.71 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity111.66 m3·mol-1Chemaxon
Polarizability43.13 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9275
Blood Brain Barrier-0.6771
Caco-2 permeable-0.695
P-glycoprotein substrateSubstrate0.5433
P-glycoprotein inhibitor INon-inhibitor0.8107
P-glycoprotein inhibitor IINon-inhibitor0.9328
Renal organic cation transporterNon-inhibitor0.8487
CYP450 2C9 substrateNon-substrate0.7434
CYP450 2D6 substrateNon-substrate0.8058
CYP450 3A4 substrateNon-substrate0.618
CYP450 1A2 substrateNon-inhibitor0.9471
CYP450 2C9 inhibitorNon-inhibitor0.8237
CYP450 2D6 inhibitorNon-inhibitor0.8919
CYP450 2C19 inhibitorNon-inhibitor0.5948
CYP450 3A4 inhibitorNon-inhibitor0.5497
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8792
Ames testNon AMES toxic0.8844
CarcinogenicityNon-carcinogens0.9032
BiodegradationNot ready biodegradable0.8871
Rat acute toxicity2.2085 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9885
hERG inhibition (predictor II)Non-inhibitor0.6888
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/MSsplash10-02gc-6943400000-905409a2e1d2ba5c1470
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-1594000000-b21a3f892bd40b8cd2db
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f76-2901000000-27e10640ddca915042d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-4931000000-95157ff3b7bc7d2f1bff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-5916000000-9d34ab7ba6fc1cf719fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-2925000000-0e8f7c9f2c8a8da0801e
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]-183.37138
predicted
DeepCCS 1.0 (2019)
[M+H]+185.76695
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.54204
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thermolysin
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
  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]
Details2. Thermolysin
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45