(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
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Identification
- Generic Name
- (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
- DrugBank Accession Number
- DB07124
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 384.4338
Monoisotopic: 384.169859292 - Chemical Formula
- C22H20N6O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic 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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Not Available
- Direct Parent
- Indoles and derivatives
- Alternative Parents
- Alkyl aryl ethers / Pyridines and derivatives / Heteroaromatic compounds / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imine / Indole or derivatives / Ketimine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CCIACUJJBPSOHE-KRWDZBQOSA-N
- InChI
- InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1
- IUPAC Name
- (2S)-1-(6H-indol-3-yl)-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propan-2-amine
- SMILES
- [H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937052
- PubChem Substance
- 99443595
- ChemSpider
- 25057277
- ZINC
- ZINC000038612245
- PDBe Ligand
- 4PY
- PDB Entries
- 2ojf
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 0.0384 mg/mL ALOGPS logP 2.13 ALOGPS logP -0.0083 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13.33 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.58 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 115.73 m3·mol-1 Chemaxon Polarizability 41.89 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9373 Caco-2 permeable - 0.5901 P-glycoprotein substrate Substrate 0.7238 P-glycoprotein inhibitor I Non-inhibitor 0.6563 P-glycoprotein inhibitor II Inhibitor 0.7349 Renal organic cation transporter Inhibitor 0.7061 CYP450 2C9 substrate Non-substrate 0.9096 CYP450 2D6 substrate Non-substrate 0.7669 CYP450 3A4 substrate Substrate 0.5215 CYP450 1A2 substrate Inhibitor 0.8384 CYP450 2C9 inhibitor Inhibitor 0.5074 CYP450 2D6 inhibitor Non-inhibitor 0.6943 CYP450 2C19 inhibitor Inhibitor 0.6343 CYP450 3A4 inhibitor Non-inhibitor 0.6745 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9564 Ames test Non AMES toxic 0.589 Carcinogenicity Non-carcinogens 0.8606 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7429 hERG inhibition (predictor II) Non-inhibitor 0.6498
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0900000000-a6049f67600e08301706 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0039000000-8a34eab8c94c3c169c31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-0639000000-b9e04f253f24a1bad328 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0389000000-76f89419f55597b7823e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0hhd-0938000000-dd5db11db31e37c16f44 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06si-0439000000-134dfabe2b48d0b7cc59 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]- 185.71115 predictedDeepCCS 1.0 (2019) [M+H]+ 188.06914 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.4444 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 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 21:19 / Updated at June 12, 2020 16:52