SB-409513

Identification

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Name
SB-409513
Accession Number
DB01793  (EXPT00277)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • I-5
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 377.178
Monoisotopic: 376.001762232
Chemical Formula
C17H10Cl2N2O4
InChI Key
ONVZFCHLOZUXRP-UHFFFAOYSA-N
InChI
InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
IUPAC Name
2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
SMILES
OC(=O)C1=CC(NC2=C(C(=O)NC2=O)C2=CC(Cl)=CC=C2)=CC=C1Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen synthase kinase-3 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
448008
PubChem Substance
46504516
ChemSpider
394943
BindingDB
8269
ChEMBL
CHEMBL156987
HET
679
PDB Entries
1q4l

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 Solubility0.00214 mg/mLALOGPS
logP3.43ALOGPS
logP2.81ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity94.63 m3·mol-1ChemAxon
Polarizability35.29 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8344
Blood Brain Barrier-0.7082
Caco-2 permeable-0.6016
P-glycoprotein substrateNon-substrate0.5246
P-glycoprotein inhibitor INon-inhibitor0.8893
P-glycoprotein inhibitor IINon-inhibitor0.9675
Renal organic cation transporterNon-inhibitor0.9501
CYP450 2C9 substrateNon-substrate0.7351
CYP450 2D6 substrateNon-substrate0.8471
CYP450 3A4 substrateNon-substrate0.5815
CYP450 1A2 substrateInhibitor0.5749
CYP450 2C9 inhibitorNon-inhibitor0.7427
CYP450 2D6 inhibitorNon-inhibitor0.8702
CYP450 2C19 inhibitorNon-inhibitor0.7132
CYP450 3A4 inhibitorNon-inhibitor0.8085
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6392
Ames testNon AMES toxic0.7423
CarcinogenicityNon-carcinogens0.7578
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.2318 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.99
hERG inhibition (predictor II)Non-inhibitor0.8691
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 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
2-halobenzoic acids / Alpha amino acids and derivatives / Halobenzoic acids / Benzoic acids / Benzoyl derivatives / 1-carboxy-2-haloaromatic compounds / Aniline and substituted anilines / Secondary alkylarylamines / Chlorobenzenes / Maleimides
show 15 more
Substituents
Alpha-amino acid or derivatives / Aminobenzoic acid / 2-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Halobenzoic acid / 2-halobenzoic acid / Benzoic acid / 1-carboxy-2-haloaromatic compound / Aniline or substituted anilines / Benzoyl
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by pho...
Gene Name
GSK3B
Uniprot ID
P49841
Uniprot Name
Glycogen synthase kinase-3 beta
Molecular Weight
46743.865 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]
  3. 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 June 13, 2005 07:24 / Updated on June 04, 2019 05:22