NAV

3,4-Dichloroisocoumarin

Identification

Generic Name
3,4-Dichloroisocoumarin
DrugBank Accession Number
DB04459
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.033
Monoisotopic: 213.958834786
Chemical Formula
C9H4Cl2O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UComplement factor DNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Sub Class
Not Available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans / Pyranones and derivatives / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
2-benzopyran / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzenoid / Benzopyran / Heteroaromatic compound / Hydrocarbon derivative / Isocoumarin / Lactone
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SD08W1HH6E
CAS number
Not Available
InChI Key
SUGXUUGGLDCZKB-UHFFFAOYSA-N
InChI
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
IUPAC Name
3,4-dichloro-1H-isochromen-1-one
SMILES
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1

References

General References
Not Available
PubChem Compound
1609
PubChem Substance
46507031
ChemSpider
1550
BindingDB
50199883
ChEBI
109540
ChEMBL
CHEMBL24983
ZINC
ZINC000000388510
PDBe Ligand
DIC
PDB Entries
1dic

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 Solubility0.0697 mg/mLALOGPS
logP3.14ALOGPS
logP2.88Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity61.05 m3·mol-1Chemaxon
Polarizability18.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9883
Blood Brain Barrier+0.9664
Caco-2 permeable+0.834
P-glycoprotein substrateNon-substrate0.6847
P-glycoprotein inhibitor INon-inhibitor0.8822
P-glycoprotein inhibitor IINon-inhibitor0.9616
Renal organic cation transporterNon-inhibitor0.8565
CYP450 2C9 substrateNon-substrate0.7781
CYP450 2D6 substrateNon-substrate0.8749
CYP450 3A4 substrateNon-substrate0.6444
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorInhibitor0.8948
CYP450 2D6 inhibitorNon-inhibitor0.9345
CYP450 2C19 inhibitorNon-inhibitor0.6684
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7832
Ames testNon AMES toxic0.7865
CarcinogenicityNon-carcinogens0.9227
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity3.4558 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8705
hERG inhibition (predictor II)Non-inhibitor0.9511
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

Targets

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Details1. Complement factor D
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Factor D cleaves factor B when the latter is complexed with factor C3b, activating the C3bbb complex, which then becomes the C3 convertase of the alternate pathway. Its function is homologous to th...
Gene Name
CFD
Uniprot ID
P00746
Uniprot Name
Complement factor D
Molecular Weight
27032.66 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52