NAV

(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL

Identification

Generic Name
(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
DrugBank Accession Number
DB07213
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 427.5016
Monoisotopic: 427.212058457
Chemical Formula
C24H25N7O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,3-triazoles
Alternative Parents
Indoles / Indazoles / Aralkylamines / Substituted pyrroles / Piperidines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds
show 4 more
Substituents
Alcohol / Amine / Aralkylamine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
piperidines, indoles, triazoles, indazoles (CHEBI:40275)
Affected organisms
Not Available

Chemical Identifiers

UNII
U77F86VL6N
CAS number
Not Available
InChI Key
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-yl)methyl]-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

References

General References
Not Available
PubChem Compound
16058617
PubChem Substance
99443684
ChemSpider
22376375
BindingDB
12131
ChEMBL
CHEMBL374713
ZINC
ZINC000014949271
PDBe Ligand
710
PDB Entries
2hog

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.018 mg/mLALOGPS
logP3.81ALOGPS
logP2.5Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.91Chemaxon
pKa (Strongest Basic)9.02Chemaxon
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52