2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

Identification

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Name
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
Accession Number
DB04239  (EXPT01975)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 312.389
Monoisotopic: 312.104481844
Chemical Formula
C16H16N4OS
InChI Key
CBFXRTSHUMEYKQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
IUPAC Name
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
SMILES
NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=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
6323390
PubChem Substance
46507865
ChemSpider
4883397
HET
KMB
PDB Entries
1q66

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 Solubility0.0462 mg/mLALOGPS
logP1.64ALOGPS
logP1.87ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.39ChemAxon
pKa (Strongest Basic)9.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area93.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.08 m3·mol-1ChemAxon
Polarizability33.54 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9813
Blood Brain Barrier+0.9706
Caco-2 permeable-0.5877
P-glycoprotein substrateNon-substrate0.675
P-glycoprotein inhibitor INon-inhibitor0.8126
P-glycoprotein inhibitor IINon-inhibitor0.699
Renal organic cation transporterNon-inhibitor0.6264
CYP450 2C9 substrateNon-substrate0.8124
CYP450 2D6 substrateNon-substrate0.7475
CYP450 3A4 substrateNon-substrate0.6701
CYP450 1A2 substrateNon-inhibitor0.5437
CYP450 2C9 inhibitorNon-inhibitor0.5844
CYP450 2D6 inhibitorNon-inhibitor0.8657
CYP450 2C19 inhibitorInhibitor0.5485
CYP450 3A4 inhibitorNon-inhibitor0.6637
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6489
Ames testNon AMES toxic0.634
CarcinogenicityNon-carcinogens0.9239
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3980 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.961
hERG inhibition (predictor II)Non-inhibitor0.6587
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 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 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
Thiophenol ethers / Pyrimidones / Aralkylamines / Aminopyrimidines and derivatives / Alkylarylthioethers / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds
show 5 more
Substituents
Quinazolinamine / Aryl thioether / Thiophenol ether / Aminopyrimidine / Pyrimidone / Aralkylamine / Alkylarylthioether / Monocyclic benzene moiety / Pyrimidine / Benzenoid
show 17 more
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]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 06:03