Bromo-WR99210
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Identification
- Generic Name
- Bromo-WR99210
- DrugBank Accession Number
- DB04007
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 370.245
Monoisotopic: 369.080037556 - Chemical Formula
- C14H20BrN5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Mycobacterium tuberculosis - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Not Available
- Direct Parent
- Phenol ethers
- Alternative Parents
- Phenoxy compounds / Bromobenzenes / Aminotriazines / Alkyl aryl ethers / Aryl bromides / 1,3,5-triazines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds show 4 more
- Substituents
- 1,3,5-triazine / Alkyl aryl ether / Aminotriazine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Bromobenzene / Carboximidamide / Ether show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8S51TS26BA
- CAS number
- Not Available
- InChI Key
- MPXYCOHVHSXSDC-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
- IUPAC Name
- 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
- SMILES
- CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2429
- PubChem Substance
- 46508250
- ChemSpider
- 2335
- ChEMBL
- CHEMBL126726
- ZINC
- ZINC000002046960
- PDBe Ligand
- WRB
- PDB Entries
- 1dg7
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 0.0412 mg/mL ALOGPS logP 1.9 ALOGPS logP 1.76 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) 7.63 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.46 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.53 m3·mol-1 Chemaxon Polarizability 34.96 Å3 Chemaxon Number of Rings 2 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 + 0.983 Blood Brain Barrier + 0.8621 Caco-2 permeable - 0.5666 P-glycoprotein substrate Substrate 0.6361 P-glycoprotein inhibitor I Inhibitor 0.5169 P-glycoprotein inhibitor II Inhibitor 0.6937 Renal organic cation transporter Inhibitor 0.5331 CYP450 2C9 substrate Non-substrate 0.8269 CYP450 2D6 substrate Non-substrate 0.7995 CYP450 3A4 substrate Substrate 0.6056 CYP450 1A2 substrate Non-inhibitor 0.5786 CYP450 2C9 inhibitor Non-inhibitor 0.6917 CYP450 2D6 inhibitor Non-inhibitor 0.7281 CYP450 2C19 inhibitor Non-inhibitor 0.5506 CYP450 3A4 inhibitor Non-inhibitor 0.7477 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6048 Ames test Non AMES toxic 0.5653 Carcinogenicity Non-carcinogens 0.8514 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6295 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8214 hERG inhibition (predictor II) Non-inhibitor 0.5077
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-3910000000-e480ad52304d0b9883a2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0109000000-d364797d731d397219f4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-0539000000-2bac49b0748b7015a118 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dm-0918000000-fd2d0555ca59a9960bb5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05yi-8933000000-1f9744ba294ffc089496 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0922000000-11533e863665da43f254 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-5913000000-7d7bacc6baba15fe6f1c 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]- 173.85472 predictedDeepCCS 1.0 (2019) [M+H]+ 176.21272 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.30588 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Specific Function
- Dihydrofolate reductase activity
- Gene Name
- folA
- Uniprot ID
- P9WNX1
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 17872.18 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52