Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate
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Identification
- Generic Name
- Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate
- DrugBank Accession Number
- DB03744
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 425.865
Monoisotopic: 425.11423385 - Chemical Formula
- C22H20ClN3O4
- Synonyms
- Not Available
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
- Not Available
- 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 / Indoles / 2-heteroaryl carboxamides / Pyrrole carboxamides / Azetidinecarboxylic acids / Aryl chlorides / Substituted pyrroles / Heteroaromatic compounds show 11 more
- Substituents
- 2-heteroaryl carboxamide / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azetidine / Azetidinecarboxylic acid / Benzenoid show 27 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
- RONLONYAIBUEKT-IBGZPJMESA-N
- InChI
- InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
- IUPAC Name
- 1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CC(C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445459
- PubChem Substance
- 46506135
- ChemSpider
- 393096
- BindingDB
- 50136446
- ChEMBL
- CHEMBL335954
- ZINC
- ZINC000002046793
- PDBe Ligand
- 700
- PDB Entries
- 1exv / 1l5q / 1l5r / 1l5s / 1l7x
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 0.0215 mg/mL ALOGPS logP 2.83 ALOGPS logP 2.51 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 3.85 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.5 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 111.49 m3·mol-1 Chemaxon Polarizability 43.72 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8961 Blood Brain Barrier - 0.885 Caco-2 permeable - 0.7749 P-glycoprotein substrate Substrate 0.7422 P-glycoprotein inhibitor I Non-inhibitor 0.9197 P-glycoprotein inhibitor II Non-inhibitor 0.8868 Renal organic cation transporter Non-inhibitor 0.7903 CYP450 2C9 substrate Non-substrate 0.8637 CYP450 2D6 substrate Non-substrate 0.7875 CYP450 3A4 substrate Non-substrate 0.5364 CYP450 1A2 substrate Non-inhibitor 0.7492 CYP450 2C9 inhibitor Non-inhibitor 0.7024 CYP450 2D6 inhibitor Non-inhibitor 0.7884 CYP450 2C19 inhibitor Non-inhibitor 0.5726 CYP450 3A4 inhibitor Non-inhibitor 0.8322 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7815 Ames test Non AMES toxic 0.7327 Carcinogenicity Non-carcinogens 0.8775 Biodegradation Not ready biodegradable 0.9909 Rat acute toxicity 2.4893 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.972 hERG inhibition (predictor II) Non-inhibitor 0.543
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0111900000-1b56ece79fd4a33c74f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1129300000-0d15818ba3d1854c410b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1219800000-359cd1bf18f0a1a65652 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9631000000-88517a7f6660de05467a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00bl-2911000000-1e437bf49d0376d761d4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9303000000-9b774f05b1451c9f420f 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]- 191.52576 predictedDeepCCS 1.0 (2019) [M+H]+ 193.92133 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.88644 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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