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OXIMINOARYLSULFONAMIDE

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Overview

Structure
DrugBank ID
DB04748
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
OXIMINOARYLSULFONAMIDE
DrugBank Accession Number
DB04748
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 698.896
Monoisotopic: 698.292024614
Chemical Formula
C34H46N6O6S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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
Valine and derivatives
Alternative Parents
Phenylbutylamines / Amphetamines and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / 2,4-disubstituted thiazoles / Organosulfonamides / N-acyl amines / Imidazolidinones / Aminosulfonyl compounds / Heteroaromatic compounds
show 9 more
Substituents
2,4-disubstituted 1,3-thiazole / Alcohol / Aldoxime / Aminosulfonyl compound / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid amide, sulfonamide, 1,3-thiazole, imidazolidinone, aldoxime (CHEBI:44541)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PJLSJXTZOMOVBI-KKWNBLJUSA-N
InChI
InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1
IUPAC Name
(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide
SMILES
C(C)(C)CN(C[C@@H](O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(CC2=CSC(C)=N2)C1=O)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)\C=N\O

References

General References
Not Available
PubChem Compound
9600417
PubChem Substance
46506131
ChemSpider
7874556
BindingDB
12210
ZINC
ZINC000150339775
PDBe Ligand
OIS
PDB Entries
1yt9

Clinical Trials

Clinical Trials
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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 Solubility0.00941 mg/mLALOGPS
logP3.17ALOGPS
logP3.56Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)6.1Chemaxon
pKa (Strongest Basic)2.89Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area155.74 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity185.98 m3·mol-1Chemaxon
Polarizability74.41 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7882
Blood Brain Barrier-0.9465
Caco-2 permeable-0.6539
P-glycoprotein substrateSubstrate0.8203
P-glycoprotein inhibitor IInhibitor0.635
P-glycoprotein inhibitor IINon-inhibitor0.5067
Renal organic cation transporterNon-inhibitor0.7556
CYP450 2C9 substrateNon-substrate0.5249
CYP450 2D6 substrateNon-substrate0.7679
CYP450 3A4 substrateSubstrate0.6015
CYP450 1A2 substrateNon-inhibitor0.8126
CYP450 2C9 inhibitorNon-inhibitor0.6709
CYP450 2D6 inhibitorNon-inhibitor0.852
CYP450 2C19 inhibitorNon-inhibitor0.6842
CYP450 3A4 inhibitorInhibitor0.8057
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7943
Ames testNon AMES toxic0.6195
CarcinogenicityNon-carcinogens0.6471
BiodegradationNot ready biodegradable0.9869
Rat acute toxicity2.5701 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9249
hERG inhibition (predictor II)Inhibitor0.6361
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/MSsplash10-0w2a-1090553000-9002a653a697a8c2423f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0930706000-832ac8f403899b7fd8b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uyj-0940201000-aa86e29f6afe6d28c052
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9850213000-99ded21cd9edc31cd9c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-2910003000-bcd1870cc472d294eb33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-1920111000-f2340d50afa8e0ca86c4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-254.70045
predicted
DeepCCS 1.0 (2019)
[M+H]+257.09604
predicted
DeepCCS 1.0 (2019)
[M+Na]+262.977
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52