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Identification
Name(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
Accession NumberDB07243
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 285.341
Monoisotopic: 285.147726867
Chemical FormulaC16H19N3O2
InChI KeyWQGFCATXRXQKNB-GDNZZTSVSA-N
InChI
InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
IUPAC Name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILES
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrrolopyridines
SubclassNot Available
Direct parentPyrrolopyridines
Alternative parentsTropanes; Pyrrole Carboxylic Acids and Derivatives; Pyridines and Derivatives; Piperidines; Substituted Pyrroles; Pyrrolidines; Tertiary Amines; Carboxylic Acid Esters; Enolates; Dialkyl Ethers; Polyamines
Substituentspyrrole-3-carboxylic acid or derivative; piperidine; pyridine; substituted pyrrole; pyrrole; pyrrolidine; tertiary amine; carboxylic acid ester; polyamine; enolate; carboxylic acid derivative; dialkyl ether; ether; organonitrogen compound; amine
Classification descriptionThis compound belongs to the pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9928
Blood Brain Barrier + 0.9842
Caco-2 permeable + 0.6599
P-glycoprotein substrate Substrate 0.5188
P-glycoprotein inhibitor I Inhibitor 0.6607
P-glycoprotein inhibitor II Non-inhibitor 0.5702
Renal organic cation transporter Inhibitor 0.693
CYP450 2C9 substrate Non-substrate 0.7241
CYP450 2D6 substrate Substrate 0.8005
CYP450 3A4 substrate Substrate 0.6178
CYP450 1A2 substrate Non-inhibitor 0.8465
CYP450 2C9 substrate Non-inhibitor 0.8725
CYP450 2D6 substrate Non-inhibitor 0.6776
CYP450 2C19 substrate Non-inhibitor 0.8198
CYP450 3A4 substrate Non-inhibitor 0.8994
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7002
Ames test Non AMES toxic 0.6297
Carcinogenicity Non-carcinogens 0.9736
Biodegradation Not ready biodegradable 0.9302
Rat acute toxicity 2.6841 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8108
hERG inhibition (predictor II) Non-inhibitor 0.6487
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.983ALOGPS
logP2.07ALOGPS
logP1.78ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.64ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.3 m3·mol-1ChemAxon
Polarizability30.32 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound24752838
PubChem Substance99443714
HET7CS
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Serine/threonine-protein kinase Chk1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase Chk1 O14757 Details

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

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05