(2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine

Identification

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Name
(2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine
Accession Number
DB06977
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: 383.4457
Monoisotopic: 383.174610319
Chemical Formula
C23H21N5O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
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
49866474
PubChem Substance
99443448
ChemSpider
25056957
HET
2PY
PDB Entries
2oh0

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 Solubility0.0101 mg/mLALOGPS
logP2.92ALOGPS
logP1.94ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.18 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.12 m3·mol-1ChemAxon
Polarizability41.76 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+0.9554
Caco-2 permeable-0.6111
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7417
P-glycoprotein inhibitor IIInhibitor0.6453
Renal organic cation transporterInhibitor0.5872
CYP450 2C9 substrateNon-substrate0.9049
CYP450 2D6 substrateNon-substrate0.7781
CYP450 3A4 substrateSubstrate0.5196
CYP450 1A2 substrateInhibitor0.883
CYP450 2C9 inhibitorInhibitor0.541
CYP450 2D6 inhibitorNon-inhibitor0.6478
CYP450 2C19 inhibitorInhibitor0.6946
CYP450 3A4 inhibitorInhibitor0.7783
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9805
Ames testNon AMES toxic0.5382
CarcinogenicityNon-carcinogens0.8504
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5956 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8587
hERG inhibition (predictor II)Non-inhibitor0.5828
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

Classification
Not classified

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 15:18 / Updated on June 04, 2019 06:32