N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
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Identification
- Generic Name
- N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
- DrugBank Accession Number
- DB07524
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.2465
Monoisotopic: 209.095297367 - Chemical Formula
- C13H11N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase pim-1 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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Aniline and substituted anilines / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B1XYZ89TUA
- CAS number
- Not Available
- InChI Key
- CQFGXDQUQWRXLE-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
- IUPAC Name
- N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
- SMILES
- N(C1=CNC2=NC=CC=C12)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24180721
- PubChem Substance
- 99443995
- ChemSpider
- 22376727
- BindingDB
- 50172099
- ChEMBL
- CHEMBL1231605
- ZINC
- ZINC000024971313
- PDBe Ligand
- C4E
- PDB Entries
- 3c4e
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 0.0877 mg/mL ALOGPS logP 3.19 ALOGPS logP 2.66 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 17.41 Chemaxon pKa (Strongest Basic) 3.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.43 m3·mol-1 Chemaxon Polarizability 22.81 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 + 0.9461 Blood Brain Barrier + 0.9371 Caco-2 permeable - 0.6242 P-glycoprotein substrate Non-substrate 0.6097 P-glycoprotein inhibitor I Non-inhibitor 0.902 P-glycoprotein inhibitor II Non-inhibitor 0.8951 Renal organic cation transporter Non-inhibitor 0.8059 CYP450 2C9 substrate Non-substrate 0.847 CYP450 2D6 substrate Non-substrate 0.8824 CYP450 3A4 substrate Non-substrate 0.7364 CYP450 1A2 substrate Inhibitor 0.7518 CYP450 2C9 inhibitor Non-inhibitor 0.8393 CYP450 2D6 inhibitor Non-inhibitor 0.9434 CYP450 2C19 inhibitor Non-inhibitor 0.8033 CYP450 3A4 inhibitor Non-inhibitor 0.6119 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6199 Ames test AMES toxic 0.5916 Carcinogenicity Non-carcinogens 0.922 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.2753 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9444 hERG inhibition (predictor II) Non-inhibitor 0.7116
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053r-1920000000-a0da670528cc950d8954 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-856bf67540bcee2e0522 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-2e5c733d1602309ef259 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-41b2b8a6441dcb5fcdec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-81abfecb525a2a2daa0f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-1900000000-b8906e74b6b4c8a547f0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pdl-0900000000-3fe48745a2a743f12da3 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]- 144.58583 predictedDeepCCS 1.0 (2019) [M+H]+ 146.98141 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.89394 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase pim-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
- Gene Name
- PIM1
- Uniprot ID
- P11309
- Uniprot Name
- Serine/threonine-protein kinase pim-1
- Molecular Weight
- 45411.905 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 21:23 / Updated at June 12, 2020 16:52