NAV

2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

Identification

Generic Name
2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One
DrugBank Accession Number
DB04543
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 288.328
Monoisotopic: 288.079329726
Chemical Formula
C12H12N6OS
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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Pyrimidones / Aminopyrimidines and derivatives / Alkylarylthioethers / Benzenoids / Vinylogous amides / Imidazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Primary amines
show 4 more
Substituents
Alkylarylthioether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative
show 15 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
CEWKWXPCQGWWBM-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
IUPAC Name
2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
SMILES
NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1

References

General References
Not Available
PubChem Compound
446622
PubChem Substance
46508733
ChemSpider
393933
ZINC
ZINC000005940856
PDBe Ligand
AIQ
PDB Entries
1k4g / 1q63

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 Solubility0.22 mg/mLALOGPS
logP0.26ALOGPS
logP0.48Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.18Chemaxon
pKa (Strongest Basic)5.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area122.18 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity80.74 m3·mol-1Chemaxon
Polarizability29.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9239
Blood Brain Barrier+0.97
Caco-2 permeable-0.5919
P-glycoprotein substrateNon-substrate0.6766
P-glycoprotein inhibitor INon-inhibitor0.8042
P-glycoprotein inhibitor IINon-inhibitor0.9189
Renal organic cation transporterNon-inhibitor0.6413
CYP450 2C9 substrateNon-substrate0.8263
CYP450 2D6 substrateNon-substrate0.7687
CYP450 3A4 substrateNon-substrate0.6227
CYP450 1A2 substrateInhibitor0.595
CYP450 2C9 inhibitorInhibitor0.5127
CYP450 2D6 inhibitorNon-inhibitor0.729
CYP450 2C19 inhibitorInhibitor0.647
CYP450 3A4 inhibitorInhibitor0.5961
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.628
Ames testNon AMES toxic0.5943
CarcinogenicityNon-carcinogens0.9484
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2233 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.984
hERG inhibition (predictor II)Non-inhibitor0.7854
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-MSsplash10-01p2-1790000000-517ade7b9ce626ef77b8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0490000000-a1348da2eb70766e7ca6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1090000000-72b7e92d83d3a097e108
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-80d4de33d0a26b222c7d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-3d98f853bad08f9a2969
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bj-1940000000-6b8da8347198e2f6ed24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9360000000-5bc3a3668dbe0bc90d20
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]-160.4281
predicted
DeepCCS 1.0 (2019)
[M+H]+162.7861
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.87924
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]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52