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

Identification

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Name
7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE
Accession Number
DB07862
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: 269.3449
Monoisotopic: 269.164045633
Chemical Formula
C15H19N5
InChI Key
GCPJCLJGTVTGRF-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
IUPAC Name
7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILES
CCC(CC)N1C=CC2=C1C=CC1=C2C(N)=NC(N)=N1

Pharmacology

Indication
Not Available
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
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
1881
PubChem Substance
99444333
ChemSpider
1810
BindingDB
18043
ChEMBL
CHEMBL318721
HET
GW3
PDB Entries
1aoe

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 Solubility0.167 mg/mLALOGPS
logP3.23ALOGPS
logP3.18ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.77ChemAxon
pKa (Strongest Basic)5.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.66 m3·mol-1ChemAxon
Polarizability30.23 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+0.9325
Caco-2 permeable+0.538
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.7671
P-glycoprotein inhibitor IINon-inhibitor0.5764
Renal organic cation transporterNon-inhibitor0.656
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.8352
CYP450 3A4 substrateNon-substrate0.6262
CYP450 1A2 substrateInhibitor0.7912
CYP450 2C9 inhibitorNon-inhibitor0.7736
CYP450 2D6 inhibitorNon-inhibitor0.5363
CYP450 2C19 inhibitorNon-inhibitor0.7421
CYP450 3A4 inhibitorNon-inhibitor0.6352
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5075
Ames testAMES toxic0.6216
CarcinogenicityNon-carcinogens0.8793
BiodegradationNot ready biodegradable0.9807
Rat acute toxicity2.7797 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9096
hERG inhibition (predictor II)Non-inhibitor0.6607
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-MSNot Available
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
N-alkylindoles / Indoles / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 1 more
Substituents
Quinazolinamine / N-alkylindole / Indole / Indole or derivatives / Aminopyrimidine / Imidolactam / Benzenoid / Substituted pyrrole / Pyrimidine / Heteroaromatic compound
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on August 02, 2019 08:13