Isoluminol

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Isoluminol
Accession Number
DB02041  (EXPT00549)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 4-aminophthalhydrazide
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 177.1601
Monoisotopic: 177.053826483
Chemical Formula
C8H7N3O2
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

Pharmacology

Indication
Not Available
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
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
95014
PubChem Substance
46508392
ChemSpider
85732
BindingDB
50125767
ChEMBL
CHEMBL14882
HET
APZ
Wikipedia
Luminol
PDB Entries
1enu

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 Solubility2.43 mg/mLALOGPS
logP-0.39ALOGPS
logP-0.71ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
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-MSNot Available
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 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
Phthalazinone / Pyridazinone / Pyridazine / Benzenoid / Heteroaromatic compound / Lactam / Azacycle / Amine / Hydrocarbon derivative / Organic oxide
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:26