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Apalutamide-COOH

CAT: 0804-HY-136596-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136596-01Size:5 mg
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Description
Apalutamide-COOH is a metabolite of Apalutamide. Apalutamide is a potent and competitive androgen receptor (AR) antagonist, binding AR with an IC50 of 16 nM[1].
CAS Number
1332391-04-4
UNSPSC
12352005
Hazard Statement
H361, H372
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/apalutamide-cooh.html
Concentration
10mM
Purity
99.76
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(O)C1=CC=C(N(C(N(C2=CC(C(F)(F)F)=C(C#N)N=C2)C3=O)=S)C43CCC4)C=C1F
Molecular Formula
C20H12F4N4O3S
Molecular Weight
464.39
Precautions
H361, H372
References & Citations
[1]Nicholas D. Smith, et al. Androgen receptor modulators and uses thereof. WO2011103202A2.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro(3.4)octan-5-yl)-2-fluorobenzoic acid
CAS Number1332391-04-4
PubChem CID86683488
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
Molecular FormulaC20H12F4N4O3S
Molecular Weight464.4
XLogP3.2
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity871
SMILES
C1CC2(C1)C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)O)F)C4=CC(=C(N=C4)C#N)C(F)(F)F
InChI
InChI=1S/C20H12F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6-7,9H,1,4-5H2,(H,29,30)
InChIKey
ICXCBGDFYFFSGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro(3.4)octan-5-yl)-2-fluorobenzoic acid
CAS: 1332391-04-4
CID: 86683488
Formula: C20H12F4N4O3S
MW: 464.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass464.05662408
Monoisotopic Mass464.05662408
Topological Polar Surface Area130 Ų
Heavy Atom Count32
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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