RPR131247

Identification

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Name
RPR131247
Accession Number
DB02744  (EXPT02653)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 445.515
Monoisotopic: 445.087845501
Chemical Formula
C19H19N5O4S2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5326514
PubChem Substance
46508171
ChemSpider
16744161
BindingDB
14059
ChEMBL
CHEMBL330572
HET
PR1
PDB Entries
1f0t

Clinical Trials

Clinical Trials
Not Available

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
Polarizability44.04 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-amino acid or derivatives / Thienopyridine / 2,3,5-trisubstituted thiophene / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Pyridine / Pyrrolidone / 2-pyrrolidone / Organosulfonic acid amide
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, carboxamidine, pyrrolidin-2-ones, thienopyridine (CHEBI:45115)

Targets

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:27