4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN
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Identification
- Generic Name
- 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN
- DrugBank Accession Number
- DB04696
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 560.619
Monoisotopic: 557.886911905 - Chemical Formula
- C24H13Br2ClO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Escherichia coli (strain K12) - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Chloronaphthalenes
- Direct Parent
- Chloronaphthalenes
- Alternative Parents
- 2-benzopyrans / O-bromophenols / Bromobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Aryl bromides / Lactones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-benzopyran / 2-bromophenol / 2-halophenol / Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Benzopyran / Bromobenzene show 17 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
- GFGZCXHXQCQRFP-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
- IUPAC Name
- 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one
- SMILES
- OC1=C(Br)C=C(C=C1)C1(OC(=O)C2=C3C(C=CC=C13)=C(Cl)C=C2)C1=CC(Br)=C(O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2a9w
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 0.000323 mg/mL ALOGPS logP 6.9 ALOGPS logP 7.48 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 7.78 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 127.54 m3·mol-1 Chemaxon Polarizability 47.36 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9827 Blood Brain Barrier + 0.7723 Caco-2 permeable + 0.6196 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9459 P-glycoprotein inhibitor II Non-inhibitor 0.7715 Renal organic cation transporter Non-inhibitor 0.9121 CYP450 2C9 substrate Non-substrate 0.7843 CYP450 2D6 substrate Non-substrate 0.8851 CYP450 3A4 substrate Non-substrate 0.5518 CYP450 1A2 substrate Non-inhibitor 0.9342 CYP450 2C9 inhibitor Inhibitor 0.7308 CYP450 2D6 inhibitor Non-inhibitor 0.9296 CYP450 2C19 inhibitor Non-inhibitor 0.8915 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6401 Ames test Non AMES toxic 0.962 Carcinogenicity Non-carcinogens 0.8918 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 3.6637 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9801 hERG inhibition (predictor II) Non-inhibitor 0.8892
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.86955 predictedDeepCCS 1.0 (2019) [M+H]+ 205.2651 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.17766 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52