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Antitumor agent-187

CAT: 0804-HY-159811Size: 1 EachDry Ice: NoHazardous: No
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Description
Antitumor agent-187 (compound I) is an isoflavone derivative with antitumor activity. Antitumor agent-187 shows IC50 values of 5.23 μM and 2.63 μM on A2780 and SKOV3, respectily[1].
CAS Number
2879230-64-3
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/antitumor-agent-187.html
Smiles
O=C(N(CC)C)OC1=CC=C2C(C(C3=CC(OC(N(CC)C)=O)=C(OC)C=C3)=COC2=C1)=O
Molecular Formula
C24H26N2O7
Molecular Weight
454.47
References & Citations
[1]Chen Jian, et al. Calycosin derivative and preparation method and application thereof. CN115322168A. 2022.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[3-[3-[ethyl(methyl)carbamoyl]oxy-4-methoxyphenyl]-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CAS Number2879230-64-3
PubChem CID172652649
IUPAC Name[3-[3-[ethyl(methyl)carbamoyl]oxy-4-methoxyphenyl]-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
Molecular FormulaC24H26N2O7
Molecular Weight454.5
XLogP3.4
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity755
SMILES
CCN(C)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC(=O)N(C)CC
InChI
InChI=1S/C24H26N2O7/c1-6-25(3)23(28)32-16-9-10-17-20(13-16)31-14-18(22(17)27)15-8-11-19(30-5)21(12-15)33-24(29)26(4)7-2/h8-14H,6-7H2,1-5H3
InChIKey
OWWWSUSMLLXGOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [3-[3-[ethyl(methyl)carbamoyl]oxy-4-methoxyphenyl]-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CAS: 2879230-64-3
CID: 172652649
Formula: C24H26N2O7
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass454.17400117
Monoisotopic Mass454.17400117
Topological Polar Surface Area94.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity755
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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