[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
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Identification
- Generic Name
- [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
- DrugBank Accession Number
- DB07546
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 376.4118
Monoisotopic: 376.164773914 - Chemical Formula
- C20H20N6O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit 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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrazoles
- Sub Class
- Indazoles
- Direct Parent
- Indazoles
- Alternative Parents
- Secondary alkylarylamines / Substituted pyrroles / Pyrazines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / Carbonyl group / Carboxylic acid show 17 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
- BBYRUZKRFAIQSR-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
- IUPAC Name
- 2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
- SMILES
- CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16224058
- PubChem Substance
- 99444017
- ChemSpider
- 17351297
- ChEMBL
- CHEMBL1231683
- ZINC
- ZINC000039187974
- PDBe Ligand
- CCK
- PDB Entries
- 3at4 / 3e3b
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 0.167 mg/mL ALOGPS logP 2.6 ALOGPS logP 1.91 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon pKa (Strongest Basic) 4.44 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.86 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 117.48 m3·mol-1 Chemaxon Polarizability 40.01 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8567 Caco-2 permeable - 0.5179 P-glycoprotein substrate Non-substrate 0.5517 P-glycoprotein inhibitor I Non-inhibitor 0.7246 P-glycoprotein inhibitor II Inhibitor 0.6115 Renal organic cation transporter Non-inhibitor 0.9017 CYP450 2C9 substrate Non-substrate 0.8288 CYP450 2D6 substrate Non-substrate 0.8353 CYP450 3A4 substrate Non-substrate 0.532 CYP450 1A2 substrate Non-inhibitor 0.8301 CYP450 2C9 inhibitor Non-inhibitor 0.5173 CYP450 2D6 inhibitor Non-inhibitor 0.8694 CYP450 2C19 inhibitor Non-inhibitor 0.6653 CYP450 3A4 inhibitor Non-inhibitor 0.883 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6878 Ames test Non AMES toxic 0.5751 Carcinogenicity Non-carcinogens 0.6299 Biodegradation Not ready biodegradable 0.9966 Rat acute toxicity 2.6006 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9675 hERG inhibition (predictor II) Non-inhibitor 0.8174
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-5e86b1d962ba70658e1e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-4146e9169f8037887391 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0570-0009000000-ba10311a0c5ebfd9d5c9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-003s-0319000000-347bc5aa838956197f6b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0091000000-5dd6db75d8f9c95d8f67 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1976000000-fa571d4332ada37f34f6 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]- 192.75531 predictedDeepCCS 1.0 (2019) [M+H]+ 195.1133 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.58015 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha'
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A2
- Uniprot ID
- P19784
- Uniprot Name
- Casein kinase II subunit alpha'
- Molecular Weight
- 41212.925 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