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CP-506 (mesylate)

CAT: 0804-HY-149769A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149769A-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CP-506 (compound 26) mesylate is an anticancer compound and a substrate for nitroreductase and CYP oxidoreductases. CP-506 has anticancer activity[1].
CAS Number
2227304-19-8
UNSPSC
12352005
Target
Cytochrome P450
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Purity
98.59
Solubility
DMSO : 10 mg/mL (ultrasonic)
Smiles
CS(=O)(OCCN(CCBr)C1=CC(C(N2CCN(CC)CC2)=O)=C([N+]([O-])=O)C=C1S(=O)(C)=O)=O.O=S(O)(C)=O
Molecular Formula
C20H33BrN4O11S3
Molecular Weight
681.60
References & Citations
[1]Ashoorzadeh A et al. Design and Biological Evaluation of Piperazine-Bearing Nitrobenzamide Hypoxia/GDEPT Prodrugs: The Discovery of CP-506. ACS Med Chem Lett. 2023 Oct 5;14 (11) :1517-1523.
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

(5-((2-Bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-4-(methylsulfonyl)-2-nitrophenyl)(4-ethyl-1-piperazinyl)methanone mesylate
CAS Number2227304-19-8
PubChem CID163203536
IUPAC Name2-[N-(2-bromoethyl)-5-(4-ethylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitroanilino]ethyl methanesulfonate;methanesulfonic acid
Molecular FormulaC20H33BrN4O11S3
Molecular Weight681.6
Topological Polar Surface Area230
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity1000
SMILES
CCN1CCN(CC1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])S(=O)(=O)C)N(CCOS(=O)(=O)C)CCBr.CS(=O)(=O)O
InChI
InChI=1S/C19H29BrN4O8S2.CH4O3S/c1-4-21-7-9-23(10-8-21)19(25)15-13-17(18(33(2,28)29)14-16(15)24(26)27)22(6-5-20)11-12-32-34(3,30)31;1-5(2,3)4/h13-14H,4-12H2,1-3H3;1H3,(H,2,3,4)
InChIKey
WJUPXQLICCCCRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-((2-Bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-4-(methylsulfonyl)-2-nitrophenyl)(4-ethyl-1-piperazinyl)methanone mesylate
CAS: 2227304-19-8
CID: 163203536
Formula: C20H33BrN4O11S3
MW: 681.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass680.04913
Monoisotopic Mass680.04913
Topological Polar Surface Area230 Ų
Heavy Atom Count39
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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