NAV

METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE

Identification

Generic Name
METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
DrugBank Accession Number
DB07957
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.2347
Monoisotopic: 267.074287153
Chemical Formula
C12H13NO6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 1Not 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
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Toxicity

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 aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids
Alternative Parents
Benzyloxycarbonyls / Tricarboxylic acids and derivatives / Benzoic acids / Benzoyl derivatives / Aniline and substituted anilines / Methyl esters / Amino acids / Carboxylic acids / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Benzyloxycarbonyl / Carbonyl group
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DWYLZBJDRMVVPU-SNVBAGLBSA-N
InChI
InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
IUPAC Name
2-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-aminobenzoic acid
SMILES
[H][C@](OC(C)=O)(C(=O)OC)C1=CC=C(N)C=C1C(O)=O

References

General References
Not Available
PubChem Compound
446501
PubChem Substance
99444428
ChemSpider
393836
ZINC
ZINC000003580982
PDBe Ligand
ICU
PDB Entries
1jim

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 Solubility0.812 mg/mLALOGPS
logP1.02ALOGPS
logP0.053Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.39Chemaxon
pKa (Strongest Basic)3.05Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.92 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity64.58 m3·mol-1Chemaxon
Polarizability24.77 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6604
Blood Brain Barrier+0.568
Caco-2 permeable-0.559
P-glycoprotein substrateNon-substrate0.7294
P-glycoprotein inhibitor INon-inhibitor0.8919
P-glycoprotein inhibitor IINon-inhibitor0.7025
Renal organic cation transporterNon-inhibitor0.9389
CYP450 2C9 substrateNon-substrate0.8613
CYP450 2D6 substrateNon-substrate0.8734
CYP450 3A4 substrateNon-substrate0.6627
CYP450 1A2 substrateNon-inhibitor0.9269
CYP450 2C9 inhibitorNon-inhibitor0.9269
CYP450 2D6 inhibitorNon-inhibitor0.9577
CYP450 2C19 inhibitorNon-inhibitor0.8752
CYP450 3A4 inhibitorNon-inhibitor0.9724
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9515
Ames testAMES toxic0.6405
CarcinogenicityNon-carcinogens0.7325
BiodegradationNot ready biodegradable0.5493
Rat acute toxicity1.7441 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9937
hERG inhibition (predictor II)Non-inhibitor0.9375
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-MSsplash10-0btc-6940000000-690e72ae2387ff7b9d33
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pba-0940000000-b00849a8ffa7f897cbf3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-3930000000-5a644b7cf3195d9e164c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-13222a8fe69005ebc09c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-0910000000-e07648324195de37f038
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-6acec155ec77510b2276
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mj-3900000000-0f36441a1bf04ee0c7f8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.01247
predicted
DeepCCS 1.0 (2019)
[M+H]+154.40851
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.45767
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsin-like elastase family member 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52