Identification
NameN-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid
Accession NumberDB02784  (EXPT01429)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 487.302
Monoisotopic: 486.075011757
Chemical FormulaC18H23BrN4O7
InChI KeyIYAWTDCWUJJPHZ-ZDUSSCGKSA-N
InChI
InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1
IUPAC Name
{[4-(2-{[(2S)-2-({3-[(2-bromo-1-hydroxyethylidene)amino]-1-hydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}ethyl)phenyl]-C-hydroxycarbonimidoyl}formic acid
SMILES
[H][C@@](CO)(N=C(O)CCN=C(O)CBr)C(O)=NCCC1=CC=C(C=C1)N=C(O)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein phosphatase non-receptor type 1ProteinunknownNot AvailableHumanP18031 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0829 mg/mLALOGPS
logP0.63ALOGPS
logP0.068ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area187.89 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity111.79 m3·mol-1ChemAxon
Polarizability44.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7621
Blood Brain Barrier-0.6073
Caco-2 permeable-0.7205
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8968
P-glycoprotein inhibitor IINon-inhibitor0.9545
Renal organic cation transporterNon-inhibitor0.9274
CYP450 2C9 substrateNon-substrate0.828
CYP450 2D6 substrateNon-substrate0.8513
CYP450 3A4 substrateNon-substrate0.7212
CYP450 1A2 substrateNon-inhibitor0.8932
CYP450 2C9 inhibitorNon-inhibitor0.888
CYP450 2D6 inhibitorNon-inhibitor0.9355
CYP450 2C19 inhibitorNon-inhibitor0.8953
CYP450 3A4 inhibitorNon-inhibitor0.8549
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.968
Ames testAMES toxic0.5242
CarcinogenicityNon-carcinogens0.9054
BiodegradationNot ready biodegradable0.8917
Rat acute toxicity2.1875 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9852
hERG inhibition (predictor II)Non-inhibitor0.8425
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific 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 repu...
Gene Name:
PTPN1
Uniprot ID:
P18031
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:41