(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

Identification

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Name
(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
Accession Number
DB07124
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 384.4338
Monoisotopic: 384.169859292
Chemical Formula
C22H20N6O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937052
PubChem Substance
99443595
ChemSpider
25057277
HET
4PY
PDB Entries
2ojf

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0384 mg/mLALOGPS
logP2.13ALOGPS
logP-0.0083ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.34ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.58 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115.73 m3·mol-1ChemAxon
Polarizability41.89 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9373
Caco-2 permeable-0.5901
P-glycoprotein substrateSubstrate0.7238
P-glycoprotein inhibitor INon-inhibitor0.6563
P-glycoprotein inhibitor IIInhibitor0.7349
Renal organic cation transporterInhibitor0.7061
CYP450 2C9 substrateNon-substrate0.9096
CYP450 2D6 substrateNon-substrate0.7669
CYP450 3A4 substrateSubstrate0.5215
CYP450 1A2 substrateInhibitor0.8384
CYP450 2C9 inhibitorInhibitor0.5074
CYP450 2D6 inhibitorNon-inhibitor0.6943
CYP450 2C19 inhibitorInhibitor0.6343
CYP450 3A4 inhibitorNon-inhibitor0.6745
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9564
Ames testNon AMES toxic0.589
CarcinogenicityNon-carcinogens0.8606
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5741 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7429
hERG inhibition (predictor II)Non-inhibitor0.6498
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Indole or derivatives / Alkyl aryl ether / Pyridine / Heteroaromatic compound / Ketimine / Azacycle / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Ether / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on November 02, 2018 06:28