NAV

7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE

Identification

Generic Name
7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
DrugBank Accession Number
DB08203
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 301.3437
Monoisotopic: 301.153874877
Chemical Formula
C15H19N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrofolate reductase, mitochondrialNot AvailableHumans
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
N-alkylindoles / Indoles / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Benzenoids / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines
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Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 13 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
MQTGHZCEDQNMOZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
IUPAC Name
7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILES
COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21

References

General References
Not Available
PubChem Compound
447099
PubChem Substance
99444674
ChemSpider
394285
ZINC
ZINC000002047733
PDBe Ligand
MQU
PDB Entries
1m7a

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 Solubility0.546 mg/mLALOGPS
logP1.25ALOGPS
logP1.33Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.77Chemaxon
pKa (Strongest Basic)5.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area101.21 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity86.2 m3·mol-1Chemaxon
Polarizability32.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9505
Caco-2 permeable-0.5242
P-glycoprotein substrateSubstrate0.5644
P-glycoprotein inhibitor INon-inhibitor0.7875
P-glycoprotein inhibitor IIInhibitor0.7133
Renal organic cation transporterNon-inhibitor0.5678
CYP450 2C9 substrateNon-substrate0.8766
CYP450 2D6 substrateNon-substrate0.8344
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.6935
CYP450 2C9 inhibitorNon-inhibitor0.7645
CYP450 2D6 inhibitorInhibitor0.5688
CYP450 2C19 inhibitorNon-inhibitor0.7221
CYP450 3A4 inhibitorInhibitor0.7024
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5432
Ames testAMES toxic0.5163
CarcinogenicityNon-carcinogens0.9155
BiodegradationNot ready biodegradable0.9701
Rat acute toxicity2.6280 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7465
hERG inhibition (predictor II)Non-inhibitor0.5383
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-MSsplash10-0002-3980000000-bf3de3912981ec674cdf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fki-0093000000-cd16e03c50408aa1a1e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-f372ca022ac41e6ff986
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0090000000-a0b5a78fef41e942db00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1090000000-483c5c278423a19db188
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00g1-0390000000-f8265edae723f12e5c1a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1490000000-bb2d303571f71ef39b04
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]-177.20638
predicted
DeepCCS 1.0 (2019)
[M+H]+179.56436
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.65752
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydrofolate reductase, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nadp binding
Specific Function
Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Required to prevent uracil accumulation in mtDNA. Binds its own mRNA and that of DHFR.
Gene Name
DHFRL1
Uniprot ID
Q86XF0
Uniprot Name
Dihydrofolate reductase, mitochondrial
Molecular Weight
21619.88 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 21:29 / Updated at June 12, 2020 16:52