Noracetildenafil

Basic Info

FADB-China IDC0584
Substance NamePDE-5 inhibitors or its analogs
Substance Chinese NamePDE-5抑制剂或类似物
Molecular NameNoracetildenafil
Molecular Chinese Name异红地那非
2D StructureNo image
CAS Number949091-38-7
PubChem CID135565870
FormulaC24H32N6O3
IUPAC Name5-[2-ethoxy-5-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
InChI KeyBEAXWKCHSPVXQB-UHFFFAOYSA-N
InChIInChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)
Canonical SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)C)OCC)C

Isomeric SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)C)OCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Noracetildenafil
        
            949091-38-7
        
            UNII-H64W3NL3UV
        
            H64W3NL3UV
        
            Nor-acetildenafil-d8
        
            5-[2-ETHOXY-5-[2-(4-METHYL-(PIPERAZIN-1-YL))ACETYL]PHENYL]-1,6-DIHYDRO-1-METHYL-3-PROPYL-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
        
            Nor Acetildenafil
        
            Demethylhongdenafil
        
            5-(2-Ethoxy-5-(2-(4-methyl-1-piperazinyl)acetyl)phenyl)-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo(4,3-d)pyrimidin-7-one
        
            5-[2-Ethoxy-5-[2-(4-methyl-1-piperazinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight452.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Complexity738
Monoisotopic Mass452.25358892
Exact Mass452.25358892
XLogP2.1
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9540
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5244
P-glycoprotein SubstrateSubstrate0.8019
P-glycoprotein InhibitorInhibitor0.7761
Inhibitor0.9004
Renal Organic Cation TransporterNon-inhibitor0.5954
Distribution
Subcellular localizationMitochondria0.8074
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8587
CYP450 2D6 SubstrateNon-substrate0.7652
CYP450 3A4 SubstrateSubstrate0.7625
CYP450 1A2 InhibitorNon-inhibitor0.8417
CYP450 2C9 InhibitorInhibitor0.6358
CYP450 2D6 InhibitorNon-inhibitor0.9043
CYP450 2C19 InhibitorNon-inhibitor0.6584
CYP450 3A4 InhibitorNon-inhibitor0.5446
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5571
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7147
Inhibitor0.6054
AMES ToxicityAMES toxic0.5582
CarcinogensNon-carcinogens0.7483
Fish ToxicityHigh FHMT0.9786
Tetrahymena Pyriformis ToxicityHigh TPT0.9042
Honey Bee ToxicityLow HBT0.8301
BiodegradationNot ready biodegradable0.9827
Acute Oral ToxicityIII0.6428
Carcinogenicity (Three-class)Non-required0.6220

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5467LogS
Caco-2 Permeability1.1525LogPapp, cm/s
Rat Acute Toxicity2.7572LD50, mol/kg
Fish Toxicity1.2050pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5282pIGC50, ug/L

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FADB-China ID F0142
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Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

References

TitleDOI/PubMed/ISSN
Application of a high resolution benchtop quadrupole-Orbitrap mass spectrometry for the rapid screening, confirmation and quantification of illegal adulterated phosphodiesterase-5 inhibitors in herbal medicines and dietary supplements. 24377735
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review