NAV

N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE

Identification

Generic Name
N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
DrugBank Accession Number
DB07997
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 265.331
Monoisotopic: 265.088497429
Chemical Formula
C12H15N3O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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 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 / Organosulfonamides / Benzenoids / Heteroaromatic compounds / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, isoquinolines (CHEBI:43561)
Affected organisms
Not Available

Chemical Identifiers

UNII
TX277E49WT
CAS number
Not Available
InChI Key
PJWUXKNZVMEPPH-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
IUPAC Name
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
SMILES
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

References

General References
Not Available
PubChem Compound
3540
PubChem Substance
99444468
ChemSpider
3419
BindingDB
15210
ChEBI
43561
ChEMBL
CHEMBL148333
ZINC
ZINC000002043206
Guide to Pharmacology
GtP Drug Page
PDBe Ligand
IQS
PDB Entries
1yds

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 Solubility0.614 mg/mLALOGPS
logP0ALOGPS
logP-0.1Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.07Chemaxon
pKa (Strongest Basic)8.92Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area71.09 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity70.13 m3·mol-1Chemaxon
Polarizability27.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9303
Caco-2 permeable-0.6816
P-glycoprotein substrateSubstrate0.736
P-glycoprotein inhibitor INon-inhibitor0.7827
P-glycoprotein inhibitor IINon-inhibitor0.9049
Renal organic cation transporterNon-inhibitor0.6626
CYP450 2C9 substrateNon-substrate0.7515
CYP450 2D6 substrateNon-substrate0.7959
CYP450 3A4 substrateNon-substrate0.557
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.5632
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.8308
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6457
Ames testNon AMES toxic0.7703
CarcinogenicityNon-carcinogens0.8569
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5366
hERG inhibition (predictor II)Non-inhibitor0.6302
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-MSsplash10-0006-9310000000-c336fd23bd54a44d6560
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e0e0a48f914e01e43d25
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-1c7341bba1d4be6182bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0930000000-330b38fec97faf38dc21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06dl-3690000000-2e1a4f658ba843b45037
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-93c9d53966e4434a67df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fsl-2900000000-e7caf98111d2ad614e6a
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]-167.6827994
predicted
DarkChem Lite v0.1.0
[M-H]-151.39674
predicted
DeepCCS 1.0 (2019)
[M+H]+168.6832994
predicted
DarkChem Lite v0.1.0
[M+H]+153.75475
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.6302994
predicted
DarkChem Lite v0.1.0
[M+Na]+159.8479
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