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Desmethylene tadalafil

CAT: 0804-HY-133981Size: 1 EachDry Ice: NoHazardous: No
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Description
Desmethylene tadalafil is a metabolite of Tadalafil. The formation of Desmethylene tadalafil mediated predominantly by CYP3A4[1].
CAS Number
171489-03-5
UNSPSC
12352005
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Endocrinology; Neurological Disease; Cardiovascular Disease
Smiles
O=C([C@@]1([H])CC2=C([C@@H](C3=CC=C(O)C(O)=C3)N14)NC5=C2C=CC=C5)N(C)CC4=O
Molecular Formula
C21H19N3O4
Molecular Weight
377.39
References & Citations
[1]Yu J, et al. Cytochrome P450-mediated metabolic interactions between donepezil and tadalafil in human liver microsomes. Toxicol In Vitro. 2024 Oct;100:105922.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tadalafil catechol
CAS Number171489-03-5
PubChem CID9864503
IUPAC Name(2R,8R)-2-(3,4-dihydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Molecular FormulaC21H19N3O4
Molecular Weight377.4
XLogP1.8
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity658
SMILES
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35
InChI
InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1
InChIKey
HZSPPSAESSMSNY-FOIQADDNSA-N
Chemical Structure
2D Structure
2D structure of Tadalafil catechol
CAS: 171489-03-5
CID: 9864503
Formula: C21H19N3O4
MW: 377.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.4
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass377.13755610
Monoisotopic Mass377.13755610
Topological Polar Surface Area96.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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