CP-526423
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Identification
- Generic Name
- CP-526423
- DrugBank Accession Number
- DB02089
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 503.378
Monoisotopic: 502.11746069 - Chemical Formula
- C24H24Cl2N4O4
- 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
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, liver form Not Available 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445383
- PubChem Substance
- 46504966
- ChemSpider
- 393034
- BindingDB
- 50149207
- ChEMBL
- CHEMBL434025
- ZINC
- ZINC000012501572
- PDBe Ligand
- CP4
- PDB Entries
- 1em6
Clinical Trials
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
Property Value Source Water Solubility 0.00263 mg/mL ALOGPS logP 3.67 ALOGPS logP 3.08 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 13.79 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.24 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 131.72 m3·mol-1 Chemaxon Polarizability 54.21 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9764 Blood Brain Barrier + 0.8974 Caco-2 permeable - 0.7179 P-glycoprotein substrate Substrate 0.8069 P-glycoprotein inhibitor I Non-inhibitor 0.5736 P-glycoprotein inhibitor II Non-inhibitor 0.8706 Renal organic cation transporter Non-inhibitor 0.6971 CYP450 2C9 substrate Non-substrate 0.8798 CYP450 2D6 substrate Non-substrate 0.8202 CYP450 3A4 substrate Non-substrate 0.5197 CYP450 1A2 substrate Inhibitor 0.5318 CYP450 2C9 inhibitor Inhibitor 0.6665 CYP450 2D6 inhibitor Non-inhibitor 0.7094 CYP450 2C19 inhibitor Inhibitor 0.7164 CYP450 3A4 inhibitor Non-inhibitor 0.5122 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7172 Ames test Non AMES toxic 0.7096 Carcinogenicity Non-carcinogens 0.891 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5282 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9246 hERG inhibition (predictor II) Inhibitor 0.8263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.05736 predictedDeepCCS 1.0 (2019) [M+H]+ 214.41536 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.50851 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, liver form
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52