NAV

Isoluminol

Identification

Generic Name
Isoluminol
DrugBank Accession Number
DB02041
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 177.1601
Monoisotopic: 177.053826483
Chemical Formula
C8H7N3O2
Synonyms
  • 4-aminophthalhydrazide
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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
UQueuine tRNA-ribosyltransferaseNot AvailableZymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Phthalazinones
Alternative Parents
Pyridazinones / Benzenoids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5ID1912ANA
CAS number
Not Available
InChI Key
HUDPLKWXRLNSPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
IUPAC Name
6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione
SMILES
NC1=CC=C2C(=O)NNC(=O)C2=C1

References

General References
Not Available
PubChem Compound
95014
PubChem Substance
46508392
ChemSpider
85732
BindingDB
50125767
ChEMBL
CHEMBL14882
ZINC
ZINC000008581462
PDBe Ligand
APZ
Wikipedia
Luminol
PDB Entries
1enu

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 Solubility2.43 mg/mLALOGPS
logP-0.39ALOGPS
logP-0.71Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.65Chemaxon
pKa (Strongest Basic)2.15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area84.22 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity47.32 m3·mol-1Chemaxon
Polarizability16.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9895
Blood Brain Barrier+0.9898
Caco-2 permeable+0.5791
P-glycoprotein substrateNon-substrate0.7698
P-glycoprotein inhibitor INon-inhibitor0.9126
P-glycoprotein inhibitor IINon-inhibitor0.9683
Renal organic cation transporterNon-inhibitor0.9096
CYP450 2C9 substrateNon-substrate0.8961
CYP450 2D6 substrateNon-substrate0.8362
CYP450 3A4 substrateNon-substrate0.5946
CYP450 1A2 substrateInhibitor0.6791
CYP450 2C9 inhibitorNon-inhibitor0.8395
CYP450 2D6 inhibitorNon-inhibitor0.8702
CYP450 2C19 inhibitorNon-inhibitor0.8348
CYP450 3A4 inhibitorNon-inhibitor0.7901
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7117
Ames testNon AMES toxic0.8175
CarcinogenicityNon-carcinogens0.8438
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3792 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9662
hERG inhibition (predictor II)Non-inhibitor0.8731
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-MSsplash10-006t-0900000000-e1ce0d3851888c07150d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-d47f466d23a7b1dd955a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-044df54f04f0d1b93b56
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-ab20a51c9b7e355add4a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ac29419bac12c32d2a13
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-2efc16dbbdaa3fde5dfa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-8aa5cfc0d6bd33c3ef80
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]-132.69682
predicted
DeepCCS 1.0 (2019)
[M+H]+135.09238
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.00047
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Queuine tRNA-ribosyltransferase
Kind
Protein
Organism
Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Pharmacological action
Unknown
General Function
Queuine trna-ribosyltransferase activity
Specific Function
Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-am...
Gene Name
tgt
Uniprot ID
P28720
Uniprot Name
Queuine tRNA-ribosyltransferase
Molecular Weight
42842.235 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52