6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
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Identification
- Generic Name
- 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
- DrugBank Accession Number
- DB08144
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.052
Monoisotopic: 392.922470607 - Chemical Formula
- C13H9Br2N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiotin carboxylase 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Pyrido[2,3-d]pyrimidines / Bromobenzenes / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Aryl bromides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 2 more
- Substituents
- 3-phenylpyridine / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene 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
- HGIPWJYTPOHUGK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
- IUPAC Name
- 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
- SMILES
- NC1=NC2=NC(N)=C(C=C2C=N1)C1=C(Br)C=CC=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5328120
- PubChem Substance
- 99444615
- ChemSpider
- 4485287
- BindingDB
- 3436
- ChEMBL
- CHEMBL57531
- ZINC
- ZINC000013862907
- PDBe Ligand
- LZJ
- PDB Entries
- 2v58
Clinical Trials
- Clinical Trials
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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 0.0318 mg/mL ALOGPS logP 3.02 ALOGPS logP 3.33 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 15.82 Chemaxon pKa (Strongest Basic) 4.49 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 0 Chemaxon Refractivity 88.26 m3·mol-1 Chemaxon Polarizability 31.16 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 + 0.9163 Caco-2 permeable + 0.6861 P-glycoprotein substrate Non-substrate 0.7218 P-glycoprotein inhibitor I Non-inhibitor 0.8114 P-glycoprotein inhibitor II Non-inhibitor 0.7681 Renal organic cation transporter Non-inhibitor 0.8159 CYP450 2C9 substrate Non-substrate 0.9121 CYP450 2D6 substrate Non-substrate 0.8951 CYP450 3A4 substrate Non-substrate 0.7103 CYP450 1A2 substrate Inhibitor 0.8838 CYP450 2C9 inhibitor Non-inhibitor 0.6169 CYP450 2D6 inhibitor Non-inhibitor 0.8537 CYP450 2C19 inhibitor Inhibitor 0.6591 CYP450 3A4 inhibitor Non-inhibitor 0.8051 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6433 Ames test Non AMES toxic 0.6694 Carcinogenicity Non-carcinogens 0.9014 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8392 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9688 hERG inhibition (predictor II) Non-inhibitor 0.7339
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uxu-0109000000-98eea48e4a12611f9eae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-d1931e7f5961fb765c32 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-7fade6fff92bee795b04 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-c22f5ba2cb4337c3f6dd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0009000000-0a769f8a4f8ba61f4e02 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-0049000000-dd39c6b60e177c11a5d0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-1000-0019000000-9055803a199ffde851c3 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]- 160.41602 predictedDeepCCS 1.0 (2019) [M+H]+ 162.77403 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.86717 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA.
- Specific Function
- acetyl-CoA carboxylase activity
- Gene Name
- accC
- Uniprot ID
- P24182
- Uniprot Name
- Biotin carboxylase
- Molecular Weight
- 49320.32 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 21:28 / Updated at June 12, 2020 16:52