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Anticancer agent 3

CAT: 0804-HY-128689Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-128689Size:1 Each
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Description
Anticancer agent 3 (Compound 4) is a anti-cancer agent[1].
CAS Number
146537-05-5
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/anticancer-agent-3.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(SC3=C1C=CC=C3)C(CN)=CC=C2NCCN(CC)CC
Molecular Formula
C20H25N3OS
Molecular Weight
355.50
References & Citations
[1]Horwitz JP, et al. Comparative molecular field analysis of the antitumor activity of 9H-thioxanthen-9-one derivatives against pancreatic ductal carcinoma 03. J Med Chem. 1994 Mar 18;37 (6) :781-6.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Anticancer agent 3
CAS Number146537-05-5
PubChem CID9998338
IUPAC Name4-(aminomethyl)-1-[2-(diethylamino)ethylamino]thioxanthen-9-one
Molecular FormulaC20H25N3OS
Molecular Weight355.5
XLogP2.4
Topological Polar Surface Area83.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity443
SMILES
CCN(CC)CCNC1=C2C(=C(C=C1)CN)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C20H25N3OS/c1-3-23(4-2)12-11-22-16-10-9-14(13-21)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,22H,3-4,11-13,21H2,1-2H3
InChIKey
RPGMVOVTCDJHJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 3
CAS: 146537-05-5
CID: 9998338
Formula: C20H25N3OS
MW: 355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.5
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass355.17183360
Monoisotopic Mass355.17183360
Topological Polar Surface Area83.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity443
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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