7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

Identification

Generic Name
7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
DrugBank Accession Number
DB07512
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 314.72
Monoisotopic: 314.034586547
Chemical Formula
C17H11ClO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot AvailableHumans
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 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 / Chlorobenzenes / Aryl-aldehydes / Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organochlorides
show 2 more
Substituents
1-benzopyran / Aldehyde / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl-aldehyde / Benzenoid / Benzopyran / Chlorobenzene
show 16 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
ZOCADHRNWNJARU-UHFFFAOYSA-N
InChI
InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
IUPAC Name
7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde
SMILES
ClC1=CC=CC(COC2=CC=C3C(OC(=O)C=C3C=O)=C2)=C1

References

General References
Not Available
PubChem Compound
16750123
PubChem Substance
99443983
ChemSpider
20581240
BindingDB
19189
ChEMBL
CHEMBL239508
ZINC
ZINC000014970152
PDBe Ligand
C17
PDB Entries
2v60

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00346 mg/mLALOGPS
logP4.05ALOGPS
logP3.29Chemaxon
logS-5ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity82.5 m3·mol-1Chemaxon
Polarizability31.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9659
Blood Brain Barrier+0.9671
Caco-2 permeable+0.6931
P-glycoprotein substrateNon-substrate0.6012
P-glycoprotein inhibitor INon-inhibitor0.7466
P-glycoprotein inhibitor IIInhibitor0.5422
Renal organic cation transporterNon-inhibitor0.8011
CYP450 2C9 substrateNon-substrate0.84
CYP450 2D6 substrateNon-substrate0.8749
CYP450 3A4 substrateNon-substrate0.6268
CYP450 1A2 substrateInhibitor0.7932
CYP450 2C9 inhibitorInhibitor0.7737
CYP450 2D6 inhibitorNon-inhibitor0.8643
CYP450 2C19 inhibitorInhibitor0.8274
CYP450 3A4 inhibitorNon-inhibitor0.7798
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6614
Ames testNon AMES toxic0.74
CarcinogenicityNon-carcinogens0.8908
BiodegradationNot ready biodegradable0.8408
Rat acute toxicity2.8450 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8609
hERG inhibition (predictor II)Non-inhibitor0.9375
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-MSsplash10-004i-3980000000-bc1915ced7fecbddebf5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0904000000-bd00bbee1a5246bcc72e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-6039000000-a9e58fffbac3efb46710
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0379000000-d4880b00f753335339a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9530000000-e77c7006e182525d1fa9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zi9-0790000000-7d8f3c5b68617e398f18
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-7820199fe7574b3cedaa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.83904
predicted
DeepCCS 1.0 (2019)
[M+H]+180.19704
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.85487
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Primary amine oxidase activity
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOB
Uniprot ID
P27338
Uniprot Name
Amine oxidase [flavin-containing] B
Molecular Weight
58762.475 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. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52