(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
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Identification
- Generic Name
- (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
- DrugBank Accession Number
- DB07204
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.4564
Monoisotopic: 395.174610319 - Chemical Formula
- C24H21N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase inhibitor alpha Not Available Humans 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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Bipyridines and oligopyridines
- Direct Parent
- Bipyridines and oligopyridines
- Alternative Parents
- Naphthyridines / 3-alkylindoles / Aralkylamines / Alkyl aryl ethers / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines show 1 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Bipyridine / Diazanaphthalene / Ether show 14 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
- DQIXTEDFNFZMCM-SFHVURJKSA-N
- InChI
- InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1
- IUPAC Name
- (2S)-1-(1H-indol-3-yl)-3-{[2-(pyridin-4-yl)-1,7-naphthyridin-5-yl]oxy}propan-2-amine
- SMILES
- [H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914614
- PubChem Substance
- 99443675
- ChemSpider
- 5290494
- BindingDB
- 15066
- ChEMBL
- CHEMBL207496
- ZINC
- ZINC000014957568
- PDBe Ligand
- 6EA
- PDB Entries
- 2f7z
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 0.00297 mg/mL ALOGPS logP 3.08 ALOGPS logP 2.95 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 17.11 Chemaxon pKa (Strongest Basic) 9.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.71 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 114.97 m3·mol-1 Chemaxon Polarizability 43.63 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 + 0.9743 Caco-2 permeable - 0.7056 P-glycoprotein substrate Substrate 0.5595 P-glycoprotein inhibitor I Non-inhibitor 0.9181 P-glycoprotein inhibitor II Non-inhibitor 0.6456 Renal organic cation transporter Non-inhibitor 0.5527 CYP450 2C9 substrate Non-substrate 0.8828 CYP450 2D6 substrate Non-substrate 0.6271 CYP450 3A4 substrate Non-substrate 0.6234 CYP450 1A2 substrate Inhibitor 0.8651 CYP450 2C9 inhibitor Non-inhibitor 0.7644 CYP450 2D6 inhibitor Inhibitor 0.8832 CYP450 2C19 inhibitor Inhibitor 0.6151 CYP450 3A4 inhibitor Inhibitor 0.7428 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8851 Ames test Non AMES toxic 0.6125 Carcinogenicity Non-carcinogens 0.9418 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3951 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.932 hERG inhibition (predictor II) Inhibitor 0.539
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0902000000-d32572ed26b4651bfd26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ffx-1819000000-b10ee694c3110e9b89f9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0109000000-ee5079b87c296b33c15d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0269000000-7edd26b65edc4425997a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ar3-0948000000-534808a311ff0b1fc94a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fu-0791000000-1fdc493c32de7a5e039c 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]- 186.86131 predictedDeepCCS 1.0 (2019) [M+H]+ 189.2569 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.28734 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase a catalytic subunit binding
- Specific Function
- Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
- Gene Name
- PKIA
- Uniprot ID
- P61925
- Uniprot Name
- cAMP-dependent protein kinase inhibitor alpha
- Molecular Weight
- 7988.435 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]
- 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