1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

Identification

Name
1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
Accession Number
DB08781
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: 312.166
Monoisotopic: 311.038172742
Chemical Formula
C11H14BrN5O
InChI Key
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][[email protected]]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHuman
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
44141939
PubChem Substance
99445252
ChemSpider
25058754
HET
ZYW
PDB Entries
2wmw

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 Solubility0.576 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolopyridines
Sub Class
Not Available
Direct Parent
Pyrazolopyridines
Alternative Parents
Dialkylarylamines / Aminopyridines and derivatives / Morpholines / Aryl bromides / Pyrazoles / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Pyrazolopyridine / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Aminopyridine / Aryl bromide / Aryl halide / Morpholine / Oxazinane / Pyridine / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
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]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:09