CP-526423

Identification

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Name
CP-526423
Accession Number
DB02089  (EXPT00994)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1,2-bis(2-(5-chloroindole-2-carbonylamino)ethoxy)ethane
  • bis[5-chloro-1h-indol-2-yl-carbonyl-aminoethyl]-ethylene glycol
  • N,N'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis(5-chloro-1H-indole-2-carboxamide)
External IDs
CP-526423
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 503.378
Monoisotopic: 502.11746069
Chemical Formula
C24H24Cl2N4O4
InChI Key
MWWXABBBAPKJDX-UHFFFAOYSA-N
InChI
InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)
IUPAC Name
5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide
SMILES
ClC1=CC2=C(NC(=C2)C(=O)NCCOCCOCCNC(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, liver 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
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

References

General References
Not Available
External Links
PubChem Compound
445383
PubChem Substance
46504966
ChemSpider
393034
BindingDB
50149207
ChEMBL
CHEMBL434025
HET
CP4
PDB Entries
1em6

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 Solubility0.00263 mg/mLALOGPS
logP3.67ALOGPS
logP3.08ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.24 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity131.72 m3·mol-1ChemAxon
Polarizability54.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9764
Blood Brain Barrier+0.8974
Caco-2 permeable-0.7179
P-glycoprotein substrateSubstrate0.8069
P-glycoprotein inhibitor INon-inhibitor0.5736
P-glycoprotein inhibitor IINon-inhibitor0.8706
Renal organic cation transporterNon-inhibitor0.6971
CYP450 2C9 substrateNon-substrate0.8798
CYP450 2D6 substrateNon-substrate0.8202
CYP450 3A4 substrateNon-substrate0.5197
CYP450 1A2 substrateInhibitor0.5318
CYP450 2C9 inhibitorInhibitor0.6665
CYP450 2D6 inhibitorNon-inhibitor0.7094
CYP450 2C19 inhibitorInhibitor0.7164
CYP450 3A4 inhibitorNon-inhibitor0.5122
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7172
Ames testNon AMES toxic0.7096
CarcinogenicityNon-carcinogens0.891
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5282 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9246
hERG inhibition (predictor II)Inhibitor0.8263
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 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Dialkyl ethers / Azacyclic compounds
show 5 more
Substituents
Indolecarboxamide derivative / Indole / 2-heteroaryl carboxamide / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives / Aryl chloride / Aryl halide / Benzenoid / Substituted pyrrole / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Vitamin 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
PYGL
Uniprot ID
P06737
Uniprot Name
Glycogen phosphorylase, liver form
Molecular Weight
97147.82 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 December 02, 2019 06:05