NAV

3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

Identification

Generic Name
3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
DrugBank Accession Number
DB07075
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 384.4769
Monoisotopic: 384.206244798
Chemical Formula
C23H24N6
Synonyms
Not Available
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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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrazoles
Sub Class
Indazoles
Direct Parent
Indazoles
Alternative Parents
Indoles / Aralkylamines / Substituted pyrroles / Piperidines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Trialkylamines / Nitriles / Azacyclic compounds
show 3 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WBKUBPBCFYCSRT-UHFFFAOYSA-N
InChI
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
IUPAC Name
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
SMILES
NCC1CCN(CC2=CC3=C(NC(=C3)C3=NNC4=C3C=CC(=C4)C#N)C=C2)CC1

References

General References
Not Available
PubChem Compound
16129574
PubChem Substance
99443546
ChemSpider
22376276
BindingDB
50195215
ChEMBL
CHEMBL221181
ZINC
ZINC000016052149
PDBe Ligand
422
PDB Entries
2hxl

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 Solubility0.0116 mg/mLALOGPS
logP3.32ALOGPS
logP2.71Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.12Chemaxon
pKa (Strongest Basic)10.26Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area97.52 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity116.27 m3·mol-1Chemaxon
Polarizability44.59 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.894
Caco-2 permeable-0.6392
P-glycoprotein substrateSubstrate0.6192
P-glycoprotein inhibitor INon-inhibitor0.6293
P-glycoprotein inhibitor IIInhibitor0.6832
Renal organic cation transporterInhibitor0.7398
CYP450 2C9 substrateNon-substrate0.9141
CYP450 2D6 substrateNon-substrate0.6977
CYP450 3A4 substrateNon-substrate0.6241
CYP450 1A2 substrateNon-inhibitor0.724
CYP450 2C9 inhibitorNon-inhibitor0.8099
CYP450 2D6 inhibitorNon-inhibitor0.7052
CYP450 2C19 inhibitorNon-inhibitor0.7022
CYP450 3A4 inhibitorNon-inhibitor0.8496
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5736
Ames testNon AMES toxic0.6072
CarcinogenicityNon-carcinogens0.83
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5998 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.559
hERG inhibition (predictor II)Inhibitor0.8376
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/MSsplash10-000i-0009000000-3ae9359342a3cd36e16c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-0a66a9b384568d53818f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-1ff8bfbae51cca64af40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-8cf12399a0b6aa9ec65c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-11pr-2019000000-ebac630993b511b74e2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o0-0259000000-243f169ac9bc693bc8fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.4265
predicted
DeepCCS 1.0 (2019)
[M+H]+202.7845
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.55217
predicted
DeepCCS 1.0 (2019)

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 21:18 / Updated at June 12, 2020 16:52