NAV

5-(2-methylpiperazine-1-sulfonyl)isoquinoline

Identification

Generic Name
5-(2-methylpiperazine-1-sulfonyl)isoquinoline
DrugBank Accession Number
DB07996
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 291.37
Monoisotopic: 291.104147973
Chemical Formula
C14H17N3O2S
Synonyms
  • 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
  • 1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine
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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
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
UcAMP-dependent protein kinase inhibitor alphaNot 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AcarboseThe therapeutic efficacy of Acarbose can be increased when used in combination with 5-(2-methylpiperazine-1-sulfonyl)isoquinoline.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be increased when used in combination with 5-(2-methylpiperazine-1-sulfonyl)isoquinoline.
AlbiglutideThe therapeutic efficacy of Albiglutide can be increased when used in combination with 5-(2-methylpiperazine-1-sulfonyl)isoquinoline.
AlogliptinThe therapeutic efficacy of Alogliptin can be increased when used in combination with 5-(2-methylpiperazine-1-sulfonyl)isoquinoline.
Benzylpenicillin5-(2-methylpiperazine-1-sulfonyl)isoquinoline may decrease the excretion rate of Benzylpenicillin which could result in a higher serum level.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Not Available
Direct Parent
Isoquinolines and derivatives
Alternative Parents
Pyridines and derivatives / Piperazines / Organosulfonamides / Benzenoids / Sulfonyls / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 1 more
Substituents
1,4-diazinane / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Organic nitrogen compound / Organic oxide
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
isoquinolines, N-sulfonylpiperazine (CHEBI:43385)
Affected organisms
Not Available

Chemical Identifiers

UNII
487H9Q0F9N
CAS number
84477-87-2
InChI Key
BDVFVCGFMNCYPV-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
IUPAC Name
5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline
SMILES
CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1

References

General References
Not Available
PubChem Compound
3542
PubChem Substance
99444467
ChemSpider
3421
BindingDB
50216682
ChEBI
43385
ChEMBL
CHEMBL323556
PDBe Ligand
IQP

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.709 mg/mLALOGPS
logP0.27ALOGPS
logP0.68Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)7.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity77.48 m3·mol-1Chemaxon
Polarizability29.85 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9463
Caco-2 permeable-0.6532
P-glycoprotein substrateSubstrate0.7276
P-glycoprotein inhibitor INon-inhibitor0.7587
P-glycoprotein inhibitor IINon-inhibitor0.8268
Renal organic cation transporterNon-inhibitor0.5989
CYP450 2C9 substrateNon-substrate0.6575
CYP450 2D6 substrateNon-substrate0.7725
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.9175
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.8476
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorInhibitor0.796
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8264
Ames testNon AMES toxic0.6929
CarcinogenicityNon-carcinogens0.8633
BiodegradationNot ready biodegradable0.988
Rat acute toxicity2.4779 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5163
hERG inhibition (predictor II)Non-inhibitor0.5366
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9110000000-aa38afafd5d420ee2192
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0002-3920000000-3126795eb30ba1378563
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0002-3920000000-3126795eb30ba1378563
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b0e0d5cec10b57a03718
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-cd402731263e19fbb495
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1190000000-64f74fdfee0fb2808aee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-2980000000-558ff6d69988c85edc83
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-1920000000-43b65f80018f363b0f74
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2910000000-9df25087f87d21aab542
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]-160.31026
predicted
DeepCCS 1.0 (2019)
[M+H]+162.66826
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.76141
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cAMP-dependent protein kinase catalytic subunit alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
Gene Name
PRKACA
Uniprot ID
P17612
Uniprot Name
cAMP-dependent protein kinase catalytic subunit alpha
Molecular Weight
40589.38 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]
Details2. cAMP-dependent protein kinase inhibitor alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase a catalytic subunit binding
Specific Function
Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
Gene Name
PKIA
Uniprot ID
P61925
Uniprot Name
cAMP-dependent protein kinase inhibitor alpha
Molecular Weight
7988.435 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 21:27 / Updated at June 12, 2020 16:52