4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

Identification

Name
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
Accession Number
DB04673
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 539.049
Monoisotopic: 538.155387157
Chemical Formula
C26H27ClN6O3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCoagulation factor XNot 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
Affected organisms
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
Classification
Not classified

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JUUFKVAFKAKWRV-JOCHJYFZSA-N
InChI
InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1
IUPAC Name
5-chloro-2-{[(3R)-3-(2-methylpropyl)-4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonyl}-1H-indole
SMILES
[H][[email protected]@]1(CC(C)C)CN(CCN1C(=O)C1=NC=C(C=N1)C1=CC=NC=C1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1

References

General References
Not Available
PubChem Compound
49866889
PubChem Substance
46508815
ChemSpider
25057056
ZINC
ZINC000039691358
PDBe Ligand
D91
PDB Entries
1wu1

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 Solubility0.0203 mg/mLALOGPS
logP2.97ALOGPS
logP3.47ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area112.15 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity141.54 m3·mol-1ChemAxon
Polarizability57.01 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7473
Caco-2 permeable-0.657
P-glycoprotein substrateSubstrate0.5579
P-glycoprotein inhibitor INon-inhibitor0.5579
P-glycoprotein inhibitor IINon-inhibitor0.6596
Renal organic cation transporterNon-inhibitor0.5521
CYP450 2C9 substrateNon-substrate0.7047
CYP450 2D6 substrateNon-substrate0.73
CYP450 3A4 substrateSubstrate0.5296
CYP450 1A2 substrateInhibitor0.5204
CYP450 2C9 inhibitorInhibitor0.7191
CYP450 2D6 inhibitorNon-inhibitor0.7645
CYP450 2C19 inhibitorInhibitor0.7894
CYP450 3A4 inhibitorInhibitor0.6798
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9237
Ames testNon AMES toxic0.6238
CarcinogenicityNon-carcinogens0.7911
BiodegradationNot ready biodegradable0.8987
Rat acute toxicity2.5806 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8837
hERG inhibition (predictor II)Inhibitor0.5757
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

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
Gene Name
F10
Uniprot ID
P00742
Uniprot Name
Coagulation factor X
Molecular Weight
54731.255 Da

Drug created on September 11, 2007 11:49 / Updated on June 12, 2020 10:52

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