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[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,

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Overview

Structure
DrugBank ID
DB02420
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
Mechanism of Action

Identification

Generic Name
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,
DrugBank Accession Number
DB02420
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.1873
Monoisotopic: 194.069142196
Chemical Formula
C9H10N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ATyrosine-protein phosphatase non-receptor type 1
inhibitor
Humans
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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Anilides / Phenylmethylamines / N-arylamides / Benzylamines / Aralkylamines / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 4 more
Substituents
Alpha-amino acid or derivatives / Amine / Amino acid / Anilide / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Benzylamine / Carbonyl group / Carboxamide group
show 15 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
RKILOCCSAVHHJT-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
IUPAC Name
{[4-(aminomethyl)phenyl]carbamoyl}formic acid
SMILES
NCC1=CC=C(NC(=O)C(O)=O)C=C1

References

General References
Not Available
PubChem Compound
449125
PubChem Substance
46506318
ChemSpider
395742
ChEMBL
CHEMBL426815
PDBe Ligand
LO1
PDB Entries
1wax

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 Solubility0.77 mg/mLALOGPS
logP-1.9ALOGPS
logP-2Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.52Chemaxon
pKa (Strongest Basic)9.26Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity51.19 m3·mol-1Chemaxon
Polarizability19.21 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7431
Blood Brain Barrier+0.9143
Caco-2 permeable-0.6569
P-glycoprotein substrateNon-substrate0.7553
P-glycoprotein inhibitor INon-inhibitor0.9825
P-glycoprotein inhibitor IINon-inhibitor0.9528
Renal organic cation transporterNon-inhibitor0.9618
CYP450 2C9 substrateNon-substrate0.8552
CYP450 2D6 substrateNon-substrate0.8503
CYP450 3A4 substrateNon-substrate0.8024
CYP450 1A2 substrateNon-inhibitor0.9131
CYP450 2C9 inhibitorNon-inhibitor0.8914
CYP450 2D6 inhibitorNon-inhibitor0.9578
CYP450 2C19 inhibitorNon-inhibitor0.8824
CYP450 3A4 inhibitorNon-inhibitor0.9148
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9902
Ames testNon AMES toxic0.5996
CarcinogenicityNon-carcinogens0.7504
BiodegradationNot ready biodegradable0.5947
Rat acute toxicity1.4690 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9973
hERG inhibition (predictor II)Non-inhibitor0.9732
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-MSsplash10-00di-2900000000-734afa5e2e15dc391d3f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-88355f2fda06af4d38f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-2900000000-1c3111423f35f6d9c554
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul0-0900000000-eab1a7fc90539424fff6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9300000000-52215a21de834ed37304
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kur-9600000000-ab8551e58c2786413d69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-5d66839b24e13f4a04f7
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]-151.3250103
predicted
DarkChem Lite v0.1.0
[M-H]-139.5908
predicted
DeepCCS 1.0 (2019)
[M+H]+151.6585103
predicted
DarkChem Lite v0.1.0
[M+H]+141.97725
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.2759103
predicted
DarkChem Lite v0.1.0
[M+Na]+149.64586
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-protein phosphatase non-receptor type 1
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repulsion. May also regulate the hepatocyte growth factor receptor signaling pathway through dephosphorylation of MET
Specific Function
cadherin binding
Gene Name
PTPN1
Uniprot ID
P18031
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 1
Molecular Weight
49966.44 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22