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Anticancer agent 252

CAT: 0804-HY-164441Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-164441Size:1 Each
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Description
Anticancer agent 252 (compound 1) is a benzamide compound with selective anti-cancer activity against small cell lung cancer (SCLC) cells. Anticancer agent 252 inhibits murine SCLC (mSCLC) cell lines with an average EC50 of 3.21 μM. Anticancer agent 252 also inhibits human SCLC cell lines, H889, H2107, and H128[1].
CAS Number
314284-36-1
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Cancer
Smiles
O=C(C1=CC=C(Cl)C([N+]([O-])=O)=C1)N2CCN(C3=CC=CC=C3)CC2
Molecular Formula
C17H16ClN3O3
Molecular Weight
345.78
References & Citations
[1]Povedano JM, et al. A Multipronged Approach Establishes Covalent Modification of β-Tubulin as the Mode of Action of Benzamide Anti-cancer Toxins. J Med Chem. 2020 Nov 25;63 (22) :14054-14066.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4-Chloro-3-nitrophenyl)(4-phenylpiperazin-1-yl)methanone
CAS Number314284-36-1
PubChem CID767837
IUPAC Name(4-chloro-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
Molecular FormulaC17H16ClN3O3
Molecular Weight345.8
XLogP3.4
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity456
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKey
XWLKCYUAGDQDCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Chloro-3-nitrophenyl)(4-phenylpiperazin-1-yl)methanone
CAS: 314284-36-1
CID: 767837
Formula: C17H16ClN3O3
MW: 345.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.8
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass345.0880191
Monoisotopic Mass345.0880191
Topological Polar Surface Area69.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity456
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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