7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine
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Identification
- Generic Name
- 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine
- DrugBank Accession Number
- DB08146
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 289.3345
Monoisotopic: 289.132745505 - Chemical Formula
- C17H15N5
- 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 / Dialkylarylamines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Pyrrolines / Heteroaromatic compounds / Azacyclic compounds / Primary amines show 2 more
- Substituents
- 3-phenylpyridine / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative show 10 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
- QFWNOFXQNCLFBC-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
- IUPAC Name
- 7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
- SMILES
- NC1=NC2=C(C=N1)C=C(C1=CC=CC=C1)C(=N2)N1CC=CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937128
- PubChem Substance
- 99444617
- ChemSpider
- 25058902
- ZINC
- ZINC000100036409
- PDBe Ligand
- LZL
- PDB Entries
- 2v5a
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 0.222 mg/mL ALOGPS logP 3.28 ALOGPS logP 3.09 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 15.82 Chemaxon pKa (Strongest Basic) 4.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.93 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.09 m3·mol-1 Chemaxon Polarizability 31.41 Å3 Chemaxon Number of Rings 4 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 + 0.9865 Caco-2 permeable + 0.6811 P-glycoprotein substrate Non-substrate 0.512 P-glycoprotein inhibitor I Non-inhibitor 0.8014 P-glycoprotein inhibitor II Inhibitor 0.5943 Renal organic cation transporter Non-inhibitor 0.5164 CYP450 2C9 substrate Non-substrate 0.8682 CYP450 2D6 substrate Non-substrate 0.7893 CYP450 3A4 substrate Non-substrate 0.6057 CYP450 1A2 substrate Inhibitor 0.9124 CYP450 2C9 inhibitor Non-inhibitor 0.7597 CYP450 2D6 inhibitor Non-inhibitor 0.5187 CYP450 2C19 inhibitor Inhibitor 0.7965 CYP450 3A4 inhibitor Non-inhibitor 0.8911 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8215 Ames test AMES toxic 0.6831 Carcinogenicity Non-carcinogens 0.9265 Biodegradation Not ready biodegradable 0.9949 Rat acute toxicity 2.7426 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.774 hERG inhibition (predictor II) Inhibitor 0.5804
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0290000000-e299917ed57ab193a2bb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-bfa5eac19a522141ae94 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-915d00820cb5be473cca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-c6ba26576b5217463d07 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-ebc8b9cc93917d8cf53a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0lxw-0290000000-3bdf64d2cfde1c50c60d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01p7-1290000000-84f857c53a94371c0e9a 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]- 165.08885 predictedDeepCCS 1.0 (2019) [M+H]+ 167.44685 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.3036 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific 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 ca...
- 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