({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID

Identification

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Name
({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID
Accession Number
DB07949
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: 335.3135
Monoisotopic: 335.090605919
Chemical Formula
C18H13N3O4
InChI Key
BFQRPTKOSYMPOL-LALPNIDTSA-N
InChI
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
IUPAC Name
2-({[(3E)-2-[(3Z)-2-oxo-3,7-dihydro-2H-indol-3-ylidene]-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid
SMILES
OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot 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
11840955
PubChem Substance
99444420
ChemSpider
10015460
HET
IAA
PDB Entries
1z62

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 Solubility0.0442 mg/mLALOGPS
logP2.6ALOGPS
logP0.96ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.04 m3·mol-1ChemAxon
Polarizability34.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9818
Blood Brain Barrier+0.6119
Caco-2 permeable-0.6094
P-glycoprotein substrateNon-substrate0.5435
P-glycoprotein inhibitor INon-inhibitor0.63
P-glycoprotein inhibitor IINon-inhibitor0.6773
Renal organic cation transporterNon-inhibitor0.802
CYP450 2C9 substrateNon-substrate0.8209
CYP450 2D6 substrateNon-substrate0.829
CYP450 3A4 substrateSubstrate0.6465
CYP450 1A2 substrateNon-inhibitor0.507
CYP450 2C9 inhibitorNon-inhibitor0.581
CYP450 2D6 inhibitorNon-inhibitor0.8847
CYP450 2C19 inhibitorNon-inhibitor0.5469
CYP450 3A4 inhibitorNon-inhibitor0.764
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5085
Ames testNon AMES toxic0.5343
CarcinogenicityNon-carcinogens0.8338
BiodegradationNot ready biodegradable0.9825
Rat acute toxicity2.4272 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.995
hERG inhibition (predictor II)Non-inhibitor0.9032
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-MSNot Available
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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Not Available
Direct Parent
Indoles and derivatives
Alternative Parents
Pyrrolines / Oxime ethers / N-acylimines / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Indole or derivatives / Pyrroline / Ketimine / Oxime ether / N-acylimine / Azacycle / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboxylic acid derivative / Monocarboxylic acid or derivatives
show 11 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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 15:27 / Updated on June 04, 2019 06:49