(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID

Identification

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Name
(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
Accession Number
DB07068
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: 488.552
Monoisotopic: 488.182851322
Chemical Formula
C21H32N2O9S
InChI Key
VHLMZWXTBDMYOE-UHFFFAOYSA-N
InChI
InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
IUPAC Name
N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
SMILES
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReceptor-type tyrosine-protein phosphatase betaNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6914660
PubChem Substance
99443539
ChemSpider
5290538
HET
3UN
PDB Entries
2h03

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 Solubility0.0431 mg/mLALOGPS
logP1.33ALOGPS
logP2.24ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area157.33 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity118.78 m3·mol-1ChemAxon
Polarizability49.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9116
Blood Brain Barrier+0.8373
Caco-2 permeable-0.6116
P-glycoprotein substrateSubstrate0.5221
P-glycoprotein inhibitor INon-inhibitor0.6931
P-glycoprotein inhibitor IINon-inhibitor0.7762
Renal organic cation transporterNon-inhibitor0.921
CYP450 2C9 substrateNon-substrate0.7654
CYP450 2D6 substrateNon-substrate0.8171
CYP450 3A4 substrateNon-substrate0.5974
CYP450 1A2 substrateNon-inhibitor0.7717
CYP450 2C9 inhibitorNon-inhibitor0.7026
CYP450 2D6 inhibitorNon-inhibitor0.8643
CYP450 2C19 inhibitorNon-inhibitor0.6531
CYP450 3A4 inhibitorNon-inhibitor0.9713
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7498
Ames testNon AMES toxic0.6011
CarcinogenicityCarcinogens 0.5688
BiodegradationNot ready biodegradable0.9916
Rat acute toxicity2.5064 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8227
hERG inhibition (predictor II)Non-inhibitor0.7718
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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Phenylbutylamines / Sulfanilides / Fatty acid esters / Sulfuric acid monoamides / Dicarboxylic acids and derivatives / Carbamate esters / Organic carbonic acids and derivatives / Carboxylic acid esters / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Gamma amino acid or derivatives / Phenylbutylamine / Sulfanilide / Fatty acid ester / Monocyclic benzene moiety / Dicarboxylic acid or derivatives / Sulfuric acid monoamide / Benzenoid / Fatty acyl / Organic sulfuric acid or derivatives
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane receptor protein tyrosine phosphatase activity
Specific Function
Plays an important role in blood vessel remodeling and angiogenesis. Not necessary for the initial formation of blood vessels, but is essential for their maintenance and remodeling. Can induce deph...
Gene Name
PTPRB
Uniprot ID
P23467
Uniprot Name
Receptor-type tyrosine-protein phosphatase beta
Molecular Weight
224299.74 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 15:18 / Updated on June 04, 2019 06:33