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Identification
Name1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
Accession NumberDB08781
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 312.166
Monoisotopic: 311.038172742
Chemical FormulaC11H14BrN5O
InChI KeyInChIKey=BJUBFXSKTBULRW-ZETCQYMHSA-N
InChI
InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
IUPAC Name
[(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
SMILES
[H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrazolopyridines
Sub ClassNot Available
Direct ParentPyrazolopyridines
Alternative Parents
Substituents
  • Pyrazolopyridine
  • Dialkylarylamine
  • Aminopyridine
  • Pyridine
  • Oxazinane
  • Morpholine
  • Aryl halide
  • Aryl bromide
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9479
Caco-2 permeable-0.5829
P-glycoprotein substrateSubstrate0.6284
P-glycoprotein inhibitor INon-inhibitor0.5305
P-glycoprotein inhibitor IIInhibitor0.7544
Renal organic cation transporterInhibitor0.592
CYP450 2C9 substrateNon-substrate0.9265
CYP450 2D6 substrateNon-substrate0.7059
CYP450 3A4 substrateSubstrate0.5089
CYP450 1A2 substrateInhibitor0.7827
CYP450 2C9 inhibitorNon-inhibitor0.6522
CYP450 2D6 inhibitorNon-inhibitor0.6089
CYP450 2C19 inhibitorNon-inhibitor0.5151
CYP450 3A4 inhibitorInhibitor0.74
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9139
Ames testNon AMES toxic0.5767
CarcinogenicityNon-carcinogens0.7618
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7185 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7234
hERG inhibition (predictor II)Inhibitor0.8411
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.576 mg/mLALOGPS
logP0.75ALOGPS
logP-0.032ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.06 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.61 m3·mol-1ChemAxon
Polarizability27.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the ...
Gene Name:
CHEK1
Uniprot ID:
O14757
Molecular Weight:
54433.115 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 ]
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Drug created on September 15, 2010 15:34 / Updated on August 17, 2016 12:24