2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE

Identification

Name
2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
Accession Number
DB07618
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: 421.5352
Monoisotopic: 421.247775261
Chemical Formula
C24H31N5O2
InChI Key
AITZHKQVQNLKHI-UHFFFAOYSA-N
InChI
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
IUPAC Name
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide
SMILES
NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
5288017
PubChem Substance
99444089
ChemSpider
4450262
BindingDB
5634
ChEMBL
CHEMBL356700
HET
D31
PDB Entries
2b55

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 Solubility0.0795 mg/mLALOGPS
logP2.98ALOGPS
logP3.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.11 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity123.66 m3·mol-1ChemAxon
Polarizability47.24 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9768
Caco-2 permeable-0.6657
P-glycoprotein substrateSubstrate0.6333
P-glycoprotein inhibitor IInhibitor0.7435
P-glycoprotein inhibitor IIInhibitor0.5878
Renal organic cation transporterNon-inhibitor0.5777
CYP450 2C9 substrateNon-substrate0.8928
CYP450 2D6 substrateNon-substrate0.6632
CYP450 3A4 substrateSubstrate0.6198
CYP450 1A2 substrateNon-inhibitor0.6679
CYP450 2C9 inhibitorNon-inhibitor0.5516
CYP450 2D6 inhibitorInhibitor0.5455
CYP450 2C19 inhibitorInhibitor0.5334
CYP450 3A4 inhibitorNon-inhibitor0.6012
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8048
Ames testNon AMES toxic0.5173
CarcinogenicityNon-carcinogens0.7493
BiodegradationNot ready biodegradable0.9973
Rat acute toxicity2.5365 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7074
hERG inhibition (predictor II)Inhibitor0.8834
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
N-arylamides / Aryl ketones / Piperidines / Benzenoids / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Azacyclic compounds
show 4 more
Substituents
Alpha-amino acid amide / Aryl ketone / N-arylamide / Piperidine / Benzenoid / Azole / Heteroaromatic compound / Pyrazole / Vinylogous amide / Carboxamide group
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
piperidines, indenopyrazole (CHEBI:41803)

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 15:24 / Updated on December 01, 2017 15:53