(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
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Identification
- Generic Name
- (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
- DrugBank Accession Number
- DB07792
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 446.907
Monoisotopic: 446.081553513 - Chemical Formula
- C20H19ClN4O4S
- Synonyms
- Not Available
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Hydroquinolones / Hydroquinolines / Thienopyrroles / 2,3,5-trisubstituted thiophenes / Pyrrole carboxamides / 2-heteroaryl carboxamides / N-acylethanolamines / Substituted pyrroles / Aryl chlorides show 13 more
- Substituents
- 2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / Alcohol / Alkanolamine / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 30 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
- VUKPNWLGSLOHIF-AWEZNQCLSA-N
- InChI
- InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
- IUPAC Name
- 2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
- SMILES
- [H][C@@]1(CC2=C(C=CC=C2)N(CC(=O)NCCO)C1=O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987874
- PubChem Substance
- 99444263
- ChemSpider
- 10160347
- ZINC
- ZINC000028818268
- PDBe Ligand
- FRX
- PDB Entries
- 2iei
Clinical Trials
- Clinical Trials
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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 0.00712 mg/mL ALOGPS logP 1.81 ALOGPS logP 1.2 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.94 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 114.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 110.62 m3·mol-1 Chemaxon Polarizability 45.48 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 - 0.8133 Blood Brain Barrier - 0.6114 Caco-2 permeable - 0.6843 P-glycoprotein substrate Substrate 0.731 P-glycoprotein inhibitor I Non-inhibitor 0.7516 P-glycoprotein inhibitor II Non-inhibitor 0.8817 Renal organic cation transporter Non-inhibitor 0.7663 CYP450 2C9 substrate Non-substrate 0.7843 CYP450 2D6 substrate Non-substrate 0.8595 CYP450 3A4 substrate Non-substrate 0.5106 CYP450 1A2 substrate Non-inhibitor 0.6302 CYP450 2C9 inhibitor Inhibitor 0.5795 CYP450 2D6 inhibitor Non-inhibitor 0.7453 CYP450 2C19 inhibitor Inhibitor 0.5251 CYP450 3A4 inhibitor Non-inhibitor 0.5658 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6565 Ames test Non AMES toxic 0.743 Carcinogenicity Non-carcinogens 0.8465 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2973 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9352 hERG inhibition (predictor II) Inhibitor 0.6662
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009800000-567db81bb021c62ef78b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-2009100000-dd7e7b0735f6e82e6ae9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-0009000000-818558f3c67cfd3b0508 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052o-1209000000-0d32a6ec854d5962a6d3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-3609000000-45d214afcc34f670b5a9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-7917200000-e4549a4cabf49a9dfded 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]- 202.45753 predictedDeepCCS 1.0 (2019) [M+H]+ 204.81554 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.95808 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- 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 September 15, 2010 21:26 / Updated at June 12, 2020 16:52