NAV

6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Identification

Generic Name
6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
DrugBank Accession Number
DB07564
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 329.3571
Monoisotopic: 329.160022887
Chemical Formula
C15H19N7O2
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 / Aminopyrimidines and derivatives / Secondary alkylarylamines / Pyrimidones / Aminoimidazoles / Benzenoids / Morpholines / Heteroaromatic compounds / Vinylogous amides / Trialkylamines
show 7 more
Substituents
Amine / Aminoimidazole / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkyl ether / Ether
show 21 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
JUHXOBNFTFUPKQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
IUPAC Name
6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
SMILES
NC1=NC2=C(C=C3N=C(NCCN4CCOCC4)NC3=C2)C(=O)N1

References

General References
Not Available
PubChem Compound
23643565
PubChem Substance
99444035
ChemSpider
25057771
ChEMBL
CHEMBL1231806
ZINC
ZINC000039054426
PDBe Ligand
CKR
PDB Entries
4puj / 4q8o / 4q8p / 4q8q

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 Solubility0.231 mg/mLALOGPS
logP0.2ALOGPS
logP-0.26Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.13Chemaxon
pKa (Strongest Basic)6.75Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area120.66 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity91.86 m3·mol-1Chemaxon
Polarizability35.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.939
Caco-2 permeable-0.7641
P-glycoprotein substrateSubstrate0.7059
P-glycoprotein inhibitor INon-inhibitor0.5809
P-glycoprotein inhibitor IINon-inhibitor0.9118
Renal organic cation transporterNon-inhibitor0.528
CYP450 2C9 substrateNon-substrate0.8487
CYP450 2D6 substrateNon-substrate0.6625
CYP450 3A4 substrateSubstrate0.5339
CYP450 1A2 substrateNon-inhibitor0.6217
CYP450 2C9 inhibitorNon-inhibitor0.8057
CYP450 2D6 inhibitorNon-inhibitor0.8937
CYP450 2C19 inhibitorNon-inhibitor0.8491
CYP450 3A4 inhibitorNon-inhibitor0.8017
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8244
Ames testAMES toxic0.5362
CarcinogenicityNon-carcinogens0.9051
BiodegradationNot ready biodegradable0.9655
Rat acute toxicity2.2221 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5267
hERG inhibition (predictor II)Inhibitor0.5164
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/MSsplash10-001i-0009000000-39b247bbf39c74201c26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0049000000-00bd38567bffb48b76c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0149000000-b2b1d957175708c8a4a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0293000000-9aee822ea70748e5cdf5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bm-6591000000-0c9cc30c2c2daca2f2f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-6792000000-58a2ce50ed5ca42a34cb
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]-177.3636
predicted
DeepCCS 1.0 (2019)
[M+H]+179.7216
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.83775
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 21:23 / Updated at June 12, 2020 16:52