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Identification
Name(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
Accession NumberDB07213
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: 427.5016
Monoisotopic: 427.212058457
Chemical FormulaC24H25N7O
InChI KeyInChIKey=FNWHPLLNMLOZTL-UHFFFAOYSA-N
InChI
InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
IUPAC Name
(5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol
SMILES
OCC1=NNN=C1C1=CC2=C(C=C1)C(=NN2)C1=CC2=C(N1)C=CC(CN1CCCCC1)=C2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassBenzylpiperidines
Direct ParentN-benzylpiperidines
Alternative Parents
Substituents
  • N-benzylpiperidine
  • Phenyl-1,2,3-triazole
  • Phenyltriazole
  • Indole or derivatives
  • Indole
  • Indazole
  • Benzopyrazole
  • Benzylamine
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Triazole
  • Pyrrole
  • Pyrazole
  • Azole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • 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+0.9854
Blood Brain Barrier-0.5703
Caco-2 permeable-0.6731
P-glycoprotein substrateSubstrate0.6921
P-glycoprotein inhibitor INon-inhibitor0.5654
P-glycoprotein inhibitor IIInhibitor0.7199
Renal organic cation transporterInhibitor0.5572
CYP450 2C9 substrateNon-substrate0.7734
CYP450 2D6 substrateNon-substrate0.7572
CYP450 3A4 substrateNon-substrate0.6229
CYP450 1A2 substrateNon-inhibitor0.688
CYP450 2C9 inhibitorNon-inhibitor0.6549
CYP450 2D6 inhibitorNon-inhibitor0.7535
CYP450 2C19 inhibitorNon-inhibitor0.6843
CYP450 3A4 inhibitorNon-inhibitor0.7732
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6276
Ames testAMES toxic0.533
CarcinogenicityNon-carcinogens0.8624
BiodegradationNot ready biodegradable0.9929
Rat acute toxicity2.5950 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7801
hERG inhibition (predictor II)Inhibitor0.8438
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 Solubility0.018 mg/mLALOGPS
logP3.81ALOGPS
logP2.43ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area109.51 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.16 m3·mol-1ChemAxon
Polarizability48.29 Å3ChemAxon
Number of Rings6ChemAxon
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 15:19 / Updated on September 16, 2013 18:05