N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

Identification

Name
N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide
Accession Number
DB01877  (EXPT02941)
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: 345.371
Monoisotopic: 345.099456045
Chemical Formula
C13H19N3O6S
InChI Key
OJLWCTMBGWSVFC-JOYOIKCWSA-N
InChI
InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
IUPAC Name
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
SMILES
CON[[email protected]]1C[[email protected]@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UStromelysin-1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
17754173
PubChem Substance
46507454
ChemSpider
16744204
BindingDB
50084216
HET
SPC
PDB Entries
1d7x

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 Solubility2.32 mg/mLALOGPS
logP-0.31ALOGPS
logP-0.61ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.71ChemAxon
pKa (Strongest Basic)3.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.2 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.15 m3·mol-1ChemAxon
Polarizability33.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9816
Blood Brain Barrier-0.6746
Caco-2 permeable-0.6578
P-glycoprotein substrateSubstrate0.5291
P-glycoprotein inhibitor INon-inhibitor0.8014
P-glycoprotein inhibitor IINon-inhibitor0.7049
Renal organic cation transporterNon-inhibitor0.8994
CYP450 2C9 substrateNon-substrate0.5715
CYP450 2D6 substrateNon-substrate0.8148
CYP450 3A4 substrateSubstrate0.5256
CYP450 1A2 substrateNon-inhibitor0.8109
CYP450 2C9 inhibitorNon-inhibitor0.6785
CYP450 2D6 inhibitorNon-inhibitor0.8639
CYP450 2C19 inhibitorNon-inhibitor0.5984
CYP450 3A4 inhibitorNon-inhibitor0.617
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.831
Ames testNon AMES toxic0.6062
CarcinogenicityNon-carcinogens0.7054
BiodegradationNot ready biodegradable0.9748
Rat acute toxicity2.4430 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.7055
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Proline and derivatives
Alternative Parents
Alpha amino acid amides / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrrolidinecarboxamides / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Organosulfonamides / Sulfonyls
show 7 more
Substituents
Proline or derivatives / Alpha-amino acid amide / Benzenesulfonamide / Benzenesulfonyl group / Phenoxy compound / Anisole / Pyrrolidine-2-carboxamide / Phenol ether / Methoxybenzene / Pyrrolidine carboxylic acid or derivatives
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, pyrrolidinecarboxamide, N-acylpyrrolidine, D-proline derivative (CHEBI:45711)

Targets

Details
1. Stromelysin-1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
Gene Name
MMP3
Uniprot ID
P08254
Uniprot Name
Stromelysin-1
Molecular Weight
53976.84 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:49