[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

Identification

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Name
[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Accession Number
DB07546
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: 376.4118
Monoisotopic: 376.164773914
Chemical Formula
C20H20N6O2
InChI Key
BBYRUZKRFAIQSR-UHFFFAOYSA-N
InChI
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
IUPAC Name
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
SMILES
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alpha'Not 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
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

References

General References
Not Available
External Links
PubChem Compound
16224058
PubChem Substance
99444017
ChemSpider
17351297
ChEMBL
CHEMBL1231683
HET
CCK
PDB Entries
3at4 / 3e3b

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 Solubility0.167 mg/mLALOGPS
logP2.6ALOGPS
logP1.61ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)4.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.86 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.48 m3·mol-1ChemAxon
Polarizability40.01 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8567
Caco-2 permeable-0.5179
P-glycoprotein substrateNon-substrate0.5517
P-glycoprotein inhibitor INon-inhibitor0.7246
P-glycoprotein inhibitor IIInhibitor0.6115
Renal organic cation transporterNon-inhibitor0.9017
CYP450 2C9 substrateNon-substrate0.8288
CYP450 2D6 substrateNon-substrate0.8353
CYP450 3A4 substrateNon-substrate0.532
CYP450 1A2 substrateNon-inhibitor0.8301
CYP450 2C9 inhibitorNon-inhibitor0.5173
CYP450 2D6 inhibitorNon-inhibitor0.8694
CYP450 2C19 inhibitorNon-inhibitor0.6653
CYP450 3A4 inhibitorNon-inhibitor0.883
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6878
Ames testNon AMES toxic0.5751
CarcinogenicityNon-carcinogens0.6299
BiodegradationNot ready biodegradable0.9966
Rat acute toxicity2.6006 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9675
hERG inhibition (predictor II)Non-inhibitor0.8174
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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrazoles
Sub Class
Indazoles
Direct Parent
Indazoles
Alternative Parents
Secondary alkylarylamines / Substituted pyrroles / Pyrazines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 4 more
Substituents
Benzopyrazole / Indazole / Secondary aliphatic/aromatic amine / Pyrazine / Benzenoid / Substituted pyrrole / Azole / Heteroaromatic compound / Pyrazole / Pyrrole
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A2
Uniprot ID
P19784
Uniprot Name
Casein kinase II subunit alpha'
Molecular Weight
41212.925 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 15:23 / Updated on November 02, 2019 02:12