6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
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Identification
- Generic Name
- 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
- DrugBank Accession Number
- DB07319
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 316.156
Monoisotopic: 315.011957992 - Chemical Formula
- C13H10BrN5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha Not Available Humans - 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- 1,3,5-triazine-2,4-diamines / Aryl bromides / 1,3,5-triazines / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- 1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RXSSKAZHCZWJPP-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
- IUPAC Name
- 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
- SMILES
- NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br
References
- General References
- Not Available
- External Links
- PDB Entries
- 2qf6
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 0.0564 mg/mL ALOGPS logP 2.63 ALOGPS logP 3.62 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 15.59 Chemaxon pKa (Strongest Basic) 6.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.71 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 91.3 m3·mol-1 Chemaxon Polarizability 28.53 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 + 1.0 Blood Brain Barrier + 0.9003 Caco-2 permeable + 0.653 P-glycoprotein substrate Non-substrate 0.7122 P-glycoprotein inhibitor I Non-inhibitor 0.8057 P-glycoprotein inhibitor II Non-inhibitor 0.7075 Renal organic cation transporter Non-inhibitor 0.8335 CYP450 2C9 substrate Non-substrate 0.9016 CYP450 2D6 substrate Non-substrate 0.9007 CYP450 3A4 substrate Non-substrate 0.707 CYP450 1A2 substrate Inhibitor 0.9272 CYP450 2C9 inhibitor Non-inhibitor 0.6404 CYP450 2D6 inhibitor Non-inhibitor 0.7779 CYP450 2C19 inhibitor Inhibitor 0.6126 CYP450 3A4 inhibitor Non-inhibitor 0.6925 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6183 Ames test Non AMES toxic 0.7832 Carcinogenicity Non-carcinogens 0.8942 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9621 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9697 hERG inhibition (predictor II) Non-inhibitor 0.7013
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01c0-1094000000-d42466ce314663f55a0f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-43d685c19b54f508ac1d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-006debfa7ecd0521b5a1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-e18e7bc92d3ae9f0bf56 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-96e0160a32460a3c2827 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-0091000000-9c1f4e747144312d31ee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9040000000-f3ef26a3fdee5459e335 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]- 155.62442 predictedDeepCCS 1.0 (2019) [M+H]+ 157.98244 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.07558 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:20 / Updated at June 12, 2020 16:52