NAV

RPR131247

Identification

Generic Name
RPR131247
DrugBank Accession Number
DB02744
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 445.515
Monoisotopic: 445.087845501
Chemical Formula
C19H19N5O4S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Thienopyridines / 2,3,5-trisubstituted thiophenes / 1-hydroxy-2-unsubstituted benzenoids / Pyrrolidine-2-ones / Pyridines and derivatives / Organosulfonamides / N-alkylpyrrolidines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Aminosulfonyl compounds
show 9 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2,3,5-trisubstituted thiophene / 2-pyrrolidone / Alpha-amino acid or derivatives / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, carboxamidine, pyrrolidin-2-ones, thienopyridine (CHEBI:45115)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PQJGWYQPOHCEDO-ZDUSSCGKSA-N
InChI
InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
IUPAC Name
4-hydroxy-3-{[(3S)-2-oxo-3-{thieno[3,2-b]pyridine-2-sulfonamido}pyrrolidin-1-yl]methyl}benzene-1-carboximidamide
SMILES
NC(=N)C1=CC=C(O)C(CN2CC[C@H](NS(=O)(=O)C3=CC4=C(S3)C=CC=N4)C2=O)=C1

References

General References
Not Available
PubChem Compound
5326514
PubChem Substance
46508171
ChemSpider
16744161
BindingDB
14059
ChEMBL
CHEMBL330572
ZINC
ZINC000003873901
PDBe Ligand
PR1
PDB Entries
1f0t

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 Solubility0.0743 mg/mLALOGPS
logP0.43ALOGPS
logP0.074Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.55Chemaxon
pKa (Strongest Basic)12.74Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area149.47 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity121.69 m3·mol-1Chemaxon
Polarizability44.09 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9104
Blood Brain Barrier-0.796
Caco-2 permeable-0.7251
P-glycoprotein substrateSubstrate0.773
P-glycoprotein inhibitor INon-inhibitor0.7843
P-glycoprotein inhibitor IIInhibitor0.6188
Renal organic cation transporterNon-inhibitor0.6202
CYP450 2C9 substrateNon-substrate0.5234
CYP450 2D6 substrateNon-substrate0.7613
CYP450 3A4 substrateNon-substrate0.5184
CYP450 1A2 substrateNon-inhibitor0.8077
CYP450 2C9 inhibitorNon-inhibitor0.7031
CYP450 2D6 inhibitorNon-inhibitor0.8629
CYP450 2C19 inhibitorNon-inhibitor0.6851
CYP450 3A4 inhibitorInhibitor0.8124
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5301
Ames testNon AMES toxic0.6287
CarcinogenicityNon-carcinogens0.7273
BiodegradationNot ready biodegradable0.9384
Rat acute toxicity2.3916 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9127
hERG inhibition (predictor II)Inhibitor0.7042
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/MSsplash10-004j-0000900000-0755b2983ef6ebcf5a69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0001900000-7f819dd82caf349b0bcc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-36fc05ec66f1bbcef630
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0920300000-8b20cd13f18637e1379f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-0151900000-c6e19c3897f29a0d5160
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-3951300000-8c0e0d3dea075a87e198
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]-197.51428
predicted
DeepCCS 1.0 (2019)
[M+H]+199.90985
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.82237
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. 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]
  3. 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