Identification
- Generic Name
- Coumarin 120
- DrugBank Accession Number
- DB08168
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Coumarin 120 (DB08168)
- Weight
- Average: 175.184
Monoisotopic: 175.063328537 - Chemical Formula
- C10H9NO2
- Synonyms
- 7-Amino-4-methylcoumarin
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase A Not Available Escherichia coli (strain K12) UPeptidyl-prolyl cis-trans isomerase F, mitochondrial Not Available Humans UHistone deacetylase 8 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.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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Not Available
- Direct Parent
- Coumarins and derivatives
- Alternative Parents
- 1-benzopyrans / Pyranones and derivatives / Benzenoids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- 1-benzopyran / Amine / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Coumarin / Heteroaromatic compound / Hydrocarbon derivative / Lactone / Organic nitrogen compound show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 7-aminocoumarins (CHEBI:51771)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OCY3JCT44X
- CAS number
- 26093-31-2
- InChI Key
- GLNDAGDHSLMOKX-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
- IUPAC Name
- 7-amino-4-methyl-2H-chromen-2-one
- SMILES
- CC1=CC(=O)OC2=C1C=CC(N)=C2
References
- General References
- Not Available
- External Links
- KEGG Compound
- C01386
- PubChem Compound
- 92249
- PubChem Substance
- 99444639
- ChemSpider
- 83285
- BindingDB
- 71742
- ChEBI
- 51771
- ChEMBL
- CHEMBL270672
- ZINC
- ZINC000000057949
- PDBe Ligand
- MCM
- PDB Entries
- 1vai / 1vdn / 2v5w / 3ewf / 4fz3 / 4qa5 / 4qa6 / 4qa7 / 5bwl / 5d1c … show 10 more
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 1.3 mg/mL ALOGPS logP 1.59 ALOGPS logP 1.25 Chemaxon logS -2.1 ALOGPS pKa (Strongest Basic) 3.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.32 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.53 m3·mol-1 Chemaxon Polarizability 17.93 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 + 0.986 Blood Brain Barrier + 0.875 Caco-2 permeable + 0.6716 P-glycoprotein substrate Non-substrate 0.7337 P-glycoprotein inhibitor I Non-inhibitor 0.8339 P-glycoprotein inhibitor II Non-inhibitor 0.9153 Renal organic cation transporter Non-inhibitor 0.8632 CYP450 2C9 substrate Non-substrate 0.7603 CYP450 2D6 substrate Non-substrate 0.7489 CYP450 3A4 substrate Non-substrate 0.6194 CYP450 1A2 substrate Inhibitor 0.9003 CYP450 2C9 inhibitor Non-inhibitor 0.8614 CYP450 2D6 inhibitor Non-inhibitor 0.8836 CYP450 2C19 inhibitor Non-inhibitor 0.7249 CYP450 3A4 inhibitor Non-inhibitor 0.5351 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7116 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.888 Biodegradation Not ready biodegradable 0.78 Rat acute toxicity 1.9424 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8733 hERG inhibition (predictor II) Non-inhibitor 0.9058
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available LC-MS/MS Spectrum - LC-ESI-QFT , positive LC-MS/MS splash10-004i-0900000000-9498ceb31167ba961666
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Peptidyl-prolyl cis-trans isomerase activity
- Specific Function
- PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.
- Gene Name
- ppiA
- Uniprot ID
- P0AFL3
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase A
- Molecular Weight
- 20431.205 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidyl-prolyl cis-trans isomerase activity
- Specific Function
- PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides. Involved in regulation of the mitochondrial permeability trans...
- Gene Name
- PPIF
- Uniprot ID
- P30405
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase F, mitochondrial
- Molecular Weight
- 22040.09 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an impo...
- Gene Name
- HDAC8
- Uniprot ID
- Q9BY41
- Uniprot Name
- Histone deacetylase 8
- Molecular Weight
- 41757.29 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 21:29 / Updated at June 12, 2020 16:52