CP-320626
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Identification
- Generic Name
- CP-320626
- DrugBank Accession Number
- DB03383
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 443.898
Monoisotopic: 443.141197529 - Chemical Formula
- C23H23ClFN3O3
- Synonyms
- Not Available
- External IDs
- CP 320626
- CP-320626
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Alpha amino acid amides / Indolecarboxamides and derivatives / Amphetamines and derivatives / N-acylpiperidines / Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Fluorobenzenes / Substituted pyrroles / Aryl chlorides show 13 more
- Substituents
- 2-heteroaryl carboxamide / Alcohol / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FKX709RK3Q
- CAS number
- 186430-23-9
- InChI Key
- YDCGVASFVACWKF-NRFANRHFSA-N
- InChI
- InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
- IUPAC Name
- 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
- SMILES
- OC1CCN(CC1)C(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2
References
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 0.0223 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.47 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.05 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.56 m3·mol-1 Chemaxon Polarizability 44.75 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9848 Blood Brain Barrier - 0.7338 Caco-2 permeable - 0.7899 P-glycoprotein substrate Substrate 0.8159 P-glycoprotein inhibitor I Inhibitor 0.5754 P-glycoprotein inhibitor II Inhibitor 0.53 Renal organic cation transporter Non-inhibitor 0.6193 CYP450 2C9 substrate Non-substrate 0.8525 CYP450 2D6 substrate Non-substrate 0.6394 CYP450 3A4 substrate Substrate 0.5764 CYP450 1A2 substrate Non-inhibitor 0.707 CYP450 2C9 inhibitor Non-inhibitor 0.6575 CYP450 2D6 inhibitor Non-inhibitor 0.6573 CYP450 2C19 inhibitor Inhibitor 0.5443 CYP450 3A4 inhibitor Non-inhibitor 0.5351 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6246 Ames test Non AMES toxic 0.7276 Carcinogenicity Non-carcinogens 0.9079 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6595 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7246 hERG inhibition (predictor II) Inhibitor 0.8131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0101900000-b404307484579b5c2638 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0301900000-a49d9024e71a91963763 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-3845900000-c951df451abddc0c68ee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0w59-1951300000-b1c1b07e0bcbfc84f7c4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009f-1912100000-25b932e0863c9f7f6937 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0w59-2911000000-7bf15520ba8cb35cbb0c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.35664 predictedDeepCCS 1.0 (2019) [M+H]+ 201.75218 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.66472 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- 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
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52