NAV

6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Identification

Generic Name
6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
DrugBank Accession Number
DB08514
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 312.35
Monoisotopic: 312.079329726
Chemical Formula
C14H12N6OS
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
Benzimidazoles / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Benzenoids / Aminoimidazoles / Vinylogous amides / Thiophenes / Heteroaromatic compounds / Azacyclic compounds
show 5 more
Substituents
Amine / Aminoimidazole / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / 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
IQKMJWDYMFWZRF-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
IUPAC Name
6-amino-2-{[(thiophen-2-yl)methyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
SMILES
NC1=NC2=CC3=C(NC(NCC4=CC=CS4)=N3)C=C2C(=O)N1

References

General References
Not Available
PubChem Compound
24741808
PubChem Substance
99444985
ChemSpider
25058135
ChEMBL
CHEMBL1235818
ZINC
ZINC000039714908
PDBe Ligand
S98
PDB Entries
4q4s

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 Solubility0.124 mg/mLALOGPS
logP2.02ALOGPS
logP1.58Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.91Chemaxon
pKa (Strongest Basic)4.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area108.19 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.27 m3·mol-1Chemaxon
Polarizability32.74 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9793
Caco-2 permeable-0.6364
P-glycoprotein substrateNon-substrate0.5588
P-glycoprotein inhibitor INon-inhibitor0.8746
P-glycoprotein inhibitor IINon-inhibitor0.9266
Renal organic cation transporterNon-inhibitor0.6736
CYP450 2C9 substrateNon-substrate0.8177
CYP450 2D6 substrateNon-substrate0.7557
CYP450 3A4 substrateNon-substrate0.6285
CYP450 1A2 substrateNon-inhibitor0.5229
CYP450 2C9 inhibitorNon-inhibitor0.7765
CYP450 2D6 inhibitorNon-inhibitor0.8278
CYP450 2C19 inhibitorNon-inhibitor0.7007
CYP450 3A4 inhibitorNon-inhibitor0.813
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6486
Ames testNon AMES toxic0.6124
CarcinogenicityNon-carcinogens0.9463
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.3648 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9737
hERG inhibition (predictor II)Non-inhibitor0.7346
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-MSsplash10-007k-4390000000-bd192d1bf42927a7aede
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-cda5e85019856cce3bfa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-dbd21160feb276482e52
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0059000000-dccbd85cfadb4d500e93
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fu-4390000000-a205101f12856716d774
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-1193000000-ff869113de8f1c096843
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-8490000000-c721c060981769614f02
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]-165.7671
predicted
DeepCCS 1.0 (2019)
[M+H]+168.1251
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.3238
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. 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52