NAV

2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

Identification

Generic Name
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One
DrugBank Accession Number
DB02599
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 264.347
Monoisotopic: 264.104481844
Chemical Formula
C12H16N4OS
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 / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
show 12 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
RSKNEWMEOVQZII-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
IUPAC Name
2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
SMILES
CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O

References

General References
Not Available
PubChem Compound
446623
PubChem Substance
46505445
ChemSpider
393934
ZINC
ZINC000005838995
PDBe Ligand
APQ
PDB Entries
1k4h

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 Solubility0.435 mg/mLALOGPS
logP1.34ALOGPS
logP1.31Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.4Chemaxon
pKa (Strongest Basic)5.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area93.5 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity77.71 m3·mol-1Chemaxon
Polarizability28.69 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9696
Caco-2 permeable-0.6074
P-glycoprotein substrateSubstrate0.6654
P-glycoprotein inhibitor INon-inhibitor0.7329
P-glycoprotein inhibitor IINon-inhibitor0.918
Renal organic cation transporterNon-inhibitor0.703
CYP450 2C9 substrateNon-substrate0.7865
CYP450 2D6 substrateNon-substrate0.7699
CYP450 3A4 substrateNon-substrate0.5771
CYP450 1A2 substrateInhibitor0.5101
CYP450 2C9 inhibitorNon-inhibitor0.7205
CYP450 2D6 inhibitorNon-inhibitor0.8355
CYP450 2C19 inhibitorNon-inhibitor0.6454
CYP450 3A4 inhibitorNon-inhibitor0.9654
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6461
Ames testNon AMES toxic0.5833
CarcinogenicityNon-carcinogens0.9447
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5480 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8444
hERG inhibition (predictor II)Non-inhibitor0.5276
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-MSsplash10-000i-3930000000-a99279bec6a0c1e014f7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-7153869cce2af2f7bb90
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mj-3490000000-84ee0addd000d4ba8d84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bi-1290000000-324bd0b3d1cef2f75b72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9330000000-aed286732343607d74a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uki-0960000000-12a5cf0033ba04ba5bd5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pkc-5920000000-721b55ba8d04719493c1
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]-160.6778
predicted
DeepCCS 1.0 (2019)
[M+H]+163.0358
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.31386
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 August 01, 2020 13:44