N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
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Identification
- Generic Name
- N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
- DrugBank Accession Number
- DB07112
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.1153
Monoisotopic: 371.960700206 - Chemical Formula
- C12H9IN2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEgl nine homolog 1 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
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- 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. These are compounds containing an alpha amino acid 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
- Alternative Parents
- Isoquinolines and derivatives / Pyridinecarboxylic acids and derivatives / 2-heteroaryl carboxamides / Hydroxypyridines / Aryl iodides / Benzenoids / Vinylogous acids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds show 8 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Heteroaromatic compound show 18 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
- FUMNLXHPILGSLC-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
- IUPAC Name
- 2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
- SMILES
- OC(=O)CNC(=O)C1=C(O)C2=CC=CC(I)=C2C=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914624
- PubChem Substance
- 99443583
- ChemSpider
- 5290504
- BindingDB
- 50264221
- ChEMBL
- CHEMBL509064
- ZINC
- ZINC000024800213
- PDBe Ligand
- 4HG
- PDB Entries
- 2g19 / 2g1m
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 0.132 mg/mL ALOGPS logP 2.26 ALOGPS logP 1.55 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) 1.85 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.52 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.38 m3·mol-1 Chemaxon Polarizability 29.28 Å3 Chemaxon Number of Rings 2 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 - 0.7718 Blood Brain Barrier - 0.7101 Caco-2 permeable - 0.7261 P-glycoprotein substrate Substrate 0.604 P-glycoprotein inhibitor I Non-inhibitor 0.9543 P-glycoprotein inhibitor II Non-inhibitor 0.9796 Renal organic cation transporter Non-inhibitor 0.9356 CYP450 2C9 substrate Non-substrate 0.8484 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Non-substrate 0.6345 CYP450 1A2 substrate Inhibitor 0.5999 CYP450 2C9 inhibitor Non-inhibitor 0.8453 CYP450 2D6 inhibitor Non-inhibitor 0.8821 CYP450 2C19 inhibitor Non-inhibitor 0.9103 CYP450 3A4 inhibitor Non-inhibitor 0.9578 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8231 Ames test Non AMES toxic 0.8502 Carcinogenicity Non-carcinogens 0.9027 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4318 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9706 hERG inhibition (predictor II) Non-inhibitor 0.7473
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-1092000000-8b57bfdce005db3ebf7d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0092000000-0f61e2d64ef8dba0a2d7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1092000000-e4a0e1480c7ada93233b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00vi-0954000000-e970bbcf1b12a8daa718 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02u4-0292000000-0941bd157528f7f4ebaa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-0790000000-ebb43c1e1376f5ad1431 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2940000000-0e812646e09de7a338a7 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]- 167.50874 predictedDeepCCS 1.0 (2019) [M+H]+ 169.86674 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.95988 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEgl nine homolog 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cellular oxygen sensor that catalyzes, under normoxic conditions, the post-translational formation of 4-hydroxyproline in hypoxia-inducible factor (HIF) alpha proteins. Hydroxylates a specific proline found in each of the oxygen-dependent degradation (ODD) domains (N-terminal, NODD, and C-terminal, CODD) of HIF1A. Also hydroxylates HIF2A. Has a preference for the CODD site for both HIF1A and HIF1B. Hydroxylated HIFs are then targeted for proteasomal degradation via the von Hippel-Lindau ubiquitination complex. Under hypoxic conditions, the hydroxylation reaction is attenuated allowing HIFs to escape degradation resulting in their translocation to the nucleus, heterodimerization with HIF1B, and increased expression of hypoxy-inducible genes. EGLN1 is the most important isozyme under normoxia and, through regulating the stability of HIF1, involved in various hypoxia-influenced processes such as angiogenesis in retinal and cardiac functionality. Target proteins are preferentially recognized via a LXXLAP motif
- Specific Function
- 2-oxoglutarate-dependent dioxygenase activity
- Gene Name
- EGLN1
- Uniprot ID
- Q9GZT9
- Uniprot Name
- Egl nine homolog 1
- Molecular Weight
- 46020.585 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 21:18 / Updated at June 12, 2020 16:52