7-AMINO-4-METHYL-CHROMEN-2-ONE

Identification

Name
7-AMINO-4-METHYL-CHROMEN-2-ONE
Accession Number
DB08168
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
OCY3JCT44X
CAS number
Not Available
Weight
Average: 175.184
Monoisotopic: 175.063328537
Chemical Formula
C10H9NO2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase ANot AvailableEscherichia coli (strain K12)
UPeptidyl-prolyl cis-trans isomerase F, mitochondrialNot AvailableHuman
UHistone deacetylase 8Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C01386
PubChem Compound
92249
PubChem Substance
99444639
ChemSpider
83285
BindingDB
71742
ChEBI
51771
ChEMBL
CHEMBL270672
HET
MCM
PDB Entries
1vai / 1vdn / 2v5w / 3ewf / 4fz3 / 4qa5 / 4qa6 / 4qa7 / 5bwl / 5d1c
show 6 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility1.3 mg/mLALOGPS
logP1.59ALOGPS
logP1.25ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m3·mol-1ChemAxon
Polarizability17.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.986
Blood Brain Barrier+0.875
Caco-2 permeable+0.6716
P-glycoprotein substrateNon-substrate0.7337
P-glycoprotein inhibitor INon-inhibitor0.8339
P-glycoprotein inhibitor IINon-inhibitor0.9153
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.7603
CYP450 2D6 substrateNon-substrate0.7489
CYP450 3A4 substrateNon-substrate0.6194
CYP450 1A2 substrateInhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.8614
CYP450 2D6 inhibitorNon-inhibitor0.8836
CYP450 2C19 inhibitorNon-inhibitor0.7249
CYP450 3A4 inhibitorNon-inhibitor0.5351
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7116
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.888
BiodegradationNot ready biodegradable0.78
Rat acute toxicity1.9424 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8733
hERG inhibition (predictor II)Non-inhibitor0.9058
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-0900000000-9498ceb31167ba961666

Taxonomy

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
Coumarin / Benzopyran / 1-benzopyran / Pyranone / Pyran / Benzenoid / Heteroaromatic compound / Lactone / Oxacycle / Organoheterocyclic compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
7-aminocoumarins (CHEBI:51771)

Targets

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
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:29 / Updated on December 01, 2017 16:01