5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE
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Identification
- Generic Name
- 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE
- DrugBank Accession Number
- DB07794
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 327.3427
Monoisotopic: 327.123243451 - Chemical Formula
- C18H13N7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrazolopyridines / Pyridines and derivatives / Pyridazines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4C7X7GV82C
- CAS number
- Not Available
- InChI Key
- XVECMUKVOMUNLE-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
- IUPAC Name
- 5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine
- SMILES
- NC1=NNC2=C1C=C(N=N2)C1=C2C=CC=CN2N=C1C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11493598
- PubChem Substance
- 99444265
- ChemSpider
- 9668404
- BindingDB
- 50229978
- ChEBI
- 91383
- ChEMBL
- CHEMBL259551
- ZINC
- ZINC000028565323
- PDBe Ligand
- FRZ
- PDB Entries
- 1tvo / 5v61 / 5v62
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 0.0431 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.83 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.77 Chemaxon pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.78 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 108.19 m3·mol-1 Chemaxon Polarizability 33.93 Å3 Chemaxon Number of Rings 5 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 + 0.9778 Blood Brain Barrier + 0.8951 Caco-2 permeable + 0.6686 P-glycoprotein substrate Non-substrate 0.6984 P-glycoprotein inhibitor I Non-inhibitor 0.8825 P-glycoprotein inhibitor II Non-inhibitor 0.9248 Renal organic cation transporter Non-inhibitor 0.8558 CYP450 2C9 substrate Non-substrate 0.8379 CYP450 2D6 substrate Non-substrate 0.8909 CYP450 3A4 substrate Non-substrate 0.6405 CYP450 1A2 substrate Inhibitor 0.9048 CYP450 2C9 inhibitor Non-inhibitor 0.8489 CYP450 2D6 inhibitor Non-inhibitor 0.9385 CYP450 2C19 inhibitor Inhibitor 0.7332 CYP450 3A4 inhibitor Non-inhibitor 0.6967 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8864 Ames test Non AMES toxic 0.7505 Carcinogenicity Non-carcinogens 0.8201 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5144 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9462 hERG inhibition (predictor II) Non-inhibitor 0.6371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-1293000000-54815e7bcc5baef806ab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-c7ad3b0affe81a5000aa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-e3553abb5c98e96b2918 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-af4c2553ed1b28012ccd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-7a8553834f2a1a6e7773 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0wba-0394000000-8f2c782b2d7582f3f5cf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fka-0391000000-da2344db01b7b66d0065 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]- 186.4420348 predictedDarkChem Lite v0.1.0 [M-H]- 171.10158 predictedDeepCCS 1.0 (2019) [M+H]+ 187.4849348 predictedDarkChem Lite v0.1.0 [M+H]+ 173.45958 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.5400348 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.49037 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 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 21:26 / Updated at June 12, 2020 16:52