N-(biphenyl-4-ylsulfonyl)-D-leucine

Identification

Name
N-(biphenyl-4-ylsulfonyl)-D-leucine
Accession Number
DB07446
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 347.429
Monoisotopic: 347.119128855
Chemical Formula
C18H21NO4S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMacrophage metalloelastaseNot 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
Medicalerrors
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
Leucine and derivatives
Alternative Parents
Biphenyls and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Biphenyl / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Leucine or derivatives
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FBSVJQQVDISETN-QGZVFWFLSA-N
InChI
InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1
IUPAC Name
(2R)-4-methyl-2-(4-phenylbenzenesulfonamido)pentanoic acid
SMILES
[H][C@](CC(C)C)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O

References

General References
Not Available
PubChem Compound
25271580
PubChem Substance
99443917
ChemSpider
25058702
PDBe Ligand
BDL
PDB Entries
3ehx

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 Solubility0.00551 mg/mLALOGPS
logP2.09ALOGPS
logP3.75ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.5 m3·mol-1ChemAxon
Polarizability37.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.7378
Caco-2 permeable-0.6402
P-glycoprotein substrateNon-substrate0.6849
P-glycoprotein inhibitor INon-inhibitor0.8955
P-glycoprotein inhibitor IINon-inhibitor0.9111
Renal organic cation transporterNon-inhibitor0.9509
CYP450 2C9 substrateNon-substrate0.632
CYP450 2D6 substrateNon-substrate0.8256
CYP450 3A4 substrateNon-substrate0.6252
CYP450 1A2 substrateNon-inhibitor0.8433
CYP450 2C9 inhibitorNon-inhibitor0.7564
CYP450 2D6 inhibitorNon-inhibitor0.9421
CYP450 2C19 inhibitorNon-inhibitor0.7275
CYP450 3A4 inhibitorNon-inhibitor0.9641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8054
Ames testNon AMES toxic0.7798
CarcinogenicityNon-carcinogens0.6691
BiodegradationNot ready biodegradable0.9926
Rat acute toxicity2.2780 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9912
hERG inhibition (predictor II)Non-inhibitor0.9087
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydropho...
Gene Name
MMP12
Uniprot ID
P39900
Uniprot Name
Macrophage metalloelastase
Molecular Weight
54001.175 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. [PubMed:10592235]

Drug created on September 15, 2010 21:21 / Updated on June 12, 2020 16:52