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Antitumor agent-144

CAT: 0804-HY-117708-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117708-01Size:1 mg
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Description
Antitumor agent-144 (16) is an antitumor agent, with IC50 values of 2.6 μM and 8.4 μM in L1210 and KB cells, respectively[1].
CAS Number
137346-42-0
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-144.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC3=C(N(C2=NC(N1C4=CC=CC=C4)=O)CCCCCCCC)C=CC([N+]([O-])=O)=C3
Molecular Formula
C25H26N4O4
Molecular Weight
446.50
References & Citations
[1]Tetsuji Kawamoto, et al. Synthesis and evaluation of nitro 5-deazaflavins as novel bioreductive antitumor agents. Bioorganic & Medicinal Chemistry Letters. Volume 5, Issue 18, 21 September 1995, Pages 2109-2114.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

7-nitro-10-octyl-3-phenyl-pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

CAY10625 is a member of quinolines and a nitro compound.

CAS Number137346-42-0
PubChem CID44306972
IUPAC Name7-nitro-10-octyl-3-phenylpyrimido[4,5-b]quinoline-2,4-dione
Molecular FormulaC25H26N4O4
Molecular Weight446.5
XLogP5.9
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity812
SMILES
CCCCCCCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C=C3C1=NC(=O)N(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C25H26N4O4/c1-2-3-4-5-6-10-15-27-22-14-13-20(29(32)33)16-18(22)17-21-23(27)26-25(31)28(24(21)30)19-11-8-7-9-12-19/h7-9,11-14,16-17H,2-6,10,15H2,1H3
InChIKey
BGABGXIVKDUNFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-nitro-10-octyl-3-phenyl-pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CAS: 137346-42-0
CID: 44306972
Formula: C25H26N4O4
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass446.19540532
Monoisotopic Mass446.19540532
Topological Polar Surface Area98.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity812
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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