NAV

7-Deaza-7-Aminomethyl-Guanine

Identification

Generic Name
7-Deaza-7-Aminomethyl-Guanine
DrugBank Accession Number
DB03304
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 179.1793
Monoisotopic: 179.080709935
Chemical Formula
C7H9N5O
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 pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyrimidines
Sub Class
Pyrrolo[2,3-d]pyrimidines
Direct Parent
Pyrrolo[2,3-d]pyrimidines
Alternative Parents
Hydroxypyrimidines / Aralkylamines / Substituted pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrrolopyrimidine (CHEBI:45126)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MEYMBLGOKYDGLZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
IUPAC Name
2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILES
NCC1=CNC2=C1C(=O)NC(N)=N2

References

General References
Not Available
Human Metabolome Database
HMDB0011690
KEGG Compound
C16675
PubChem Compound
171
PubChem Substance
46506298
ChemSpider
166
ChEBI
45126
ChEMBL
CHEMBL1235432
ZINC
ZINC000003869370
PDBe Ligand
PRF
PDB Entries
1efz / 1ozq / 1p0e / 1pxg / 2l1v / 2miy / 2nqz / 2z1x / 3bld / 3fu2 …
show 21 more

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 Solubility2.93 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.2Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.04Chemaxon
pKa (Strongest Basic)8.39Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area109.29 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity48.67 m3·mol-1Chemaxon
Polarizability17.45 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9953
Caco-2 permeable-0.7012
P-glycoprotein substrateNon-substrate0.6859
P-glycoprotein inhibitor INon-inhibitor0.9351
P-glycoprotein inhibitor IINon-inhibitor0.8061
Renal organic cation transporterNon-inhibitor0.7464
CYP450 2C9 substrateNon-substrate0.8382
CYP450 2D6 substrateNon-substrate0.7803
CYP450 3A4 substrateNon-substrate0.6457
CYP450 1A2 substrateNon-inhibitor0.7973
CYP450 2C9 inhibitorNon-inhibitor0.8993
CYP450 2D6 inhibitorNon-inhibitor0.8741
CYP450 2C19 inhibitorNon-inhibitor0.8156
CYP450 3A4 inhibitorNon-inhibitor0.8667
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8929
Ames testNon AMES toxic0.6499
CarcinogenicityNon-carcinogens0.9616
BiodegradationNot ready biodegradable0.9276
Rat acute toxicity2.4494 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.869
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-MSsplash10-06vr-1900000000-6c74d2d331883324fbd8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-b6a05a1813f7bb5473d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0900000000-f241858f903cac9426d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-890527d2cf71c5b2ad6f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-7900000000-63276d3e3fba38abe056
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8900000000-1f8fad8658e48079374c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-c391a6a2fa221502b06b
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]-139.3178683
predicted
DarkChem Lite v0.1.0
[M-H]-140.7362683
predicted
DarkChem Lite v0.1.0
[M-H]-133.45567
predicted
DeepCCS 1.0 (2019)
[M+H]+139.1648683
predicted
DarkChem Lite v0.1.0
[M+H]+140.3674683
predicted
DarkChem Lite v0.1.0
[M+H]+136.77962
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.9224683
predicted
DarkChem Lite v0.1.0
[M+Na]+140.6271683
predicted
DarkChem Lite v0.1.0
[M+Na]+145.76791
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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52