(1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid

Identification

Name
(1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
Accession Number
DB07772
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: 399.398
Monoisotopic: 399.090544643
Chemical Formula
C17H22NO6PS
InChI Key
BZVYQWLRCHLAGK-QGZVFWFLSA-N
InChI
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1
IUPAC Name
[(1S)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropyl]phosphonic acid
SMILES
[H][[email protected]](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeutrophil collagenaseNot 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 Substance
99444243
ChemSpider
5254604
BindingDB
12072
ChEMBL
CHEMBL202932
HET
FIN
PDB Entries
1zvx

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 Solubility0.461 mg/mLALOGPS
logP1.43ALOGPS
logP2.43ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.93 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.92 m3·mol-1ChemAxon
Polarizability38.92 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9696
Blood Brain Barrier-0.5296
Caco-2 permeable-0.5954
P-glycoprotein substrateNon-substrate0.7337
P-glycoprotein inhibitor INon-inhibitor0.7975
P-glycoprotein inhibitor IINon-inhibitor0.8519
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.5626
CYP450 2D6 substrateNon-substrate0.8007
CYP450 3A4 substrateNon-substrate0.5293
CYP450 1A2 substrateNon-inhibitor0.6815
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorInhibitor0.5454
CYP450 3A4 inhibitorNon-inhibitor0.7912
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5201
Ames testNon AMES toxic0.7036
CarcinogenicityNon-carcinogens0.5219
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.7417 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.7068
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Organosulfonamides / Organic phosphonic acids / Aminosulfonyl compounds / Organopnictogen compounds
show 4 more
Substituents
Biphenyl / Benzenesulfonamide / Benzenesulfonyl group / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Organosulfonic acid amide / Organophosphonic acid
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Neutrophil collagenase
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can degrade fibrillar type I, II, and III collagens.
Gene Name
MMP8
Uniprot ID
P22894
Uniprot Name
Neutrophil collagenase
Molecular Weight
53411.72 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 15:25 / Updated on October 02, 2017 05:58