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Identification
NameN-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE
Accession NumberDB06876
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: 412.487
Monoisotopic: 412.20115942
Chemical FormulaC24H24N6O
InChI KeyInChIKey=YJWJKKXGAPWLGT-UHFFFAOYSA-N
InChI
InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
IUPAC Name
N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
SMILES
CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=C(NC=C2NC(=O)C2=CN=CC=C2)N=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • N-arylpiperazine
  • 3-phenylpyridine
  • Phenylpiperazine
  • Bipyridine
  • N-arylamide
  • Pyrrolopyridine
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • Nicotinamide
  • Substituted aniline
  • Dialkylarylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • Aniline
  • Benzenoid
  • Substituted pyrrole
  • Piperazine
  • 1,4-diazinane
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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+0.9935
Blood Brain Barrier+0.9142
Caco-2 permeable-0.6135
P-glycoprotein substrateSubstrate0.7975
P-glycoprotein inhibitor IInhibitor0.5263
P-glycoprotein inhibitor IINon-inhibitor0.586
Renal organic cation transporterNon-inhibitor0.5366
CYP450 2C9 substrateNon-substrate0.7766
CYP450 2D6 substrateNon-substrate0.6267
CYP450 3A4 substrateSubstrate0.65
CYP450 1A2 substrateNon-inhibitor0.6682
CYP450 2C9 inhibitorNon-inhibitor0.8076
CYP450 2D6 inhibitorNon-inhibitor0.9067
CYP450 2C19 inhibitorNon-inhibitor0.6723
CYP450 3A4 inhibitorNon-inhibitor0.9134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6558
Ames testNon AMES toxic0.6237
CarcinogenicityNon-carcinogens0.9292
BiodegradationNot ready biodegradable0.9744
Rat acute toxicity2.6372 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8678
hERG inhibition (predictor II)Inhibitor0.8205
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 Solubility0.0439 mg/mLALOGPS
logP2.97ALOGPS
logP2.7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)7.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.15 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.93 m3·mol-1ChemAxon
Polarizability46.6 Å3ChemAxon
Number of Rings5ChemAxon
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 15:17 / Updated on September 16, 2013 18:04