3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE
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Identification
- Generic Name
- 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE
- DrugBank Accession Number
- DB08662
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 373.24
Monoisotopic: 372.036107057 - Chemical Formula
- C19H17BrO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Hydroxycoumarins
- Direct Parent
- 4-hydroxycoumarins
- Alternative Parents
- 1-benzopyrans / Phenylpropanes / Pyranones and derivatives / Bromobenzenes / Aryl bromides / Vinylogous acids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds show 3 more
- Substituents
- 1-benzopyran / 4-hydroxycoumarin / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Benzenoid / Benzopyran / Bromobenzene / Halobenzene / Heteroaromatic compound show 14 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
- KGDWLSFLMSFPSU-INIZCTEOSA-N
- InChI
- InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
- IUPAC Name
- 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
- SMILES
- [H][C@](C(C)C)(C1=CC=C(Br)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54693872
- PubChem Substance
- 99445133
- ChemSpider
- 25058273
- ZINC
- ZINC000016051572
- PDBe Ligand
- U01
- PDB Entries
- 1upj
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 0.00225 mg/mL ALOGPS logP 4.76 ALOGPS logP 4.79 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 5.23 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.82 m3·mol-1 Chemaxon Polarizability 35.5 Å3 Chemaxon Number of Rings 3 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 + 0.9925 Blood Brain Barrier + 0.8628 Caco-2 permeable + 0.848 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8246 P-glycoprotein inhibitor II Non-inhibitor 0.9047 Renal organic cation transporter Non-inhibitor 0.8963 CYP450 2C9 substrate Non-substrate 0.7861 CYP450 2D6 substrate Non-substrate 0.892 CYP450 3A4 substrate Non-substrate 0.6004 CYP450 1A2 substrate Inhibitor 0.5095 CYP450 2C9 inhibitor Inhibitor 0.8307 CYP450 2D6 inhibitor Non-inhibitor 0.8945 CYP450 2C19 inhibitor Non-inhibitor 0.7926 CYP450 3A4 inhibitor Non-inhibitor 0.8659 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7071 Ames test Non AMES toxic 0.8643 Carcinogenicity Non-carcinogens 0.8988 Biodegradation Not ready biodegradable 0.9832 Rat acute toxicity 3.5813 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9658 hERG inhibition (predictor II) Non-inhibitor 0.9455
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8559000000-861f034dcbfe5a130d8f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-6d413fca4baaec520fb4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0119000000-047e464f9a9c65b3f70f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0519000000-bfbf35fa6cd7e85a5943 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-9008000000-4c5a323dd131379be2a3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0911000000-b0248f05b1ee104ae2c2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-e85636a40a0f87107db0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.36816 predictedDeepCCS 1.0 (2019) [M+H]+ 182.72615 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.34496 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at hig...
- Gene Name
- gag-pol
- Uniprot ID
- P03367
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163278.36 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 21:33 / Updated at June 12, 2020 16:52