Identification
- Generic Name
- (2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine
- DrugBank Accession Number
- DB06977
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine (DB06977)
- Weight
- Average: 383.4457
Monoisotopic: 383.174610319 - Chemical Formula
- C23H21N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CAASENZOSQYNPX-HSTJUUNISA-N
- InChI
- InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23?/m0/s1
- IUPAC Name
- (2S)-1-(7aH-indol-3-yl)-3-{[5-(2H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
- SMILES
- [H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=CNN=C2C=C1)CC1=C2C=CC=CC2([H])N=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2oh0
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 0.0101 mg/mL ALOGPS logP 2.92 ALOGPS logP 1.94 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.99 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.18 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 116.12 m3·mol-1 Chemaxon Polarizability 41.76 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 + 0.9554 Caco-2 permeable - 0.6111 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.7417 P-glycoprotein inhibitor II Inhibitor 0.6453 Renal organic cation transporter Inhibitor 0.5872 CYP450 2C9 substrate Non-substrate 0.9049 CYP450 2D6 substrate Non-substrate 0.7781 CYP450 3A4 substrate Substrate 0.5196 CYP450 1A2 substrate Inhibitor 0.883 CYP450 2C9 inhibitor Inhibitor 0.541 CYP450 2D6 inhibitor Non-inhibitor 0.6478 CYP450 2C19 inhibitor Inhibitor 0.6946 CYP450 3A4 inhibitor Inhibitor 0.7783 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9805 Ames test Non AMES toxic 0.5382 Carcinogenicity Non-carcinogens 0.8504 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5956 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8587 hERG inhibition (predictor II) Non-inhibitor 0.5828
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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 21:18 / Updated at June 12, 2020 16:52