NAV

3,5-Diaminophthalhydrazide

Identification

Generic Name
3,5-Diaminophthalhydrazide
DrugBank Accession Number
DB04169
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.1747
Monoisotopic: 192.06472552
Chemical Formula
C8H8N4O2
Synonyms
Not Available
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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
Not Available
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 / Vinylogous amides / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 1 more
Substituents
Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 8 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BAOICLZZDLLDRL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)
IUPAC Name
5,7-diamino-1,2,3,4-tetrahydrophthalazine-1,4-dione
SMILES
NC1=CC(N)=C2C(=O)NNC(=O)C2=C1

References

General References
Not Available
PubChem Compound
1616
PubChem Substance
46506722
ChemSpider
1557
PDBe Ligand
DPZ
PDB Entries
1f3e

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 Solubility4.04 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.89Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.85Chemaxon
pKa (Strongest Basic)2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area110.24 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity52.02 m3·mol-1Chemaxon
Polarizability17.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9807
Blood Brain Barrier+0.9785
Caco-2 permeable-0.5129
P-glycoprotein substrateNon-substrate0.807
P-glycoprotein inhibitor INon-inhibitor0.8559
P-glycoprotein inhibitor IINon-inhibitor0.9435
Renal organic cation transporterNon-inhibitor0.9135
CYP450 2C9 substrateNon-substrate0.8688
CYP450 2D6 substrateNon-substrate0.8467
CYP450 3A4 substrateNon-substrate0.5944
CYP450 1A2 substrateInhibitor0.5344
CYP450 2C9 inhibitorNon-inhibitor0.8358
CYP450 2D6 inhibitorNon-inhibitor0.8901
CYP450 2C19 inhibitorNon-inhibitor0.785
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6077
Ames testNon AMES toxic0.8135
CarcinogenicityNon-carcinogens0.8572
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3260 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9699
hERG inhibition (predictor II)Non-inhibitor0.7898
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-MSsplash10-01p9-0900000000-b7df0360678f09c6bff2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-ea5dcd196168eab549a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-d5fbe58402a3d5a8b3d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a142cbd3e3fc6b77b029
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-4442b704d05e4d147f5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbi-0900000000-919172f6005ceedee7e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-7cf7a971ed379059be69
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]-141.73753
predicted
DeepCCS 1.0 (2019)
[M+H]+144.11992
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.6414
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