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Anticancer agent 107

CAT: 0931-T83093-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T83093-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2397573-96-3
Target
Others
Related Pathways
Others
Bioactivity
Compound 107 (Compd 11jc) exhibits potent antitumor activity and serves as an effective anticancer agent in the investigation of pulmonary metastatic melanoma [1].
Smiles
C(\C(=O)C1=CC=C(OC)C=C1)=C\2/N3C4=C(C5=C(S4)CCCCC5)C(=O)NC3=C(C#N)C2=O
Molecular Formula
C24H19N3O4S
Molecular Weight
445.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 107
CAS Number2397573-96-3
PubChem CID168510551
IUPAC Name(12E)-13-hydroxy-12-[2-(4-methoxyphenyl)-2-oxoethylidene]-17-oxo-9-thia-11,16-diazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),13,15-tetraene-14-carbonitrile
Molecular FormulaC24H19N3O4S
Molecular Weight445.5
XLogP4.2
Topological Polar Surface Area131
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity969
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/2\C(=C(C3=NC(=O)C4=C(N23)SC5=C4CCCCC5)C#N)O
InChI
InChI=1S/C24H19N3O4S/c1-31-14-9-7-13(8-10-14)18(28)11-17-21(29)16(12-25)22-26-23(30)20-15-5-3-2-4-6-19(15)32-24(20)27(17)22/h7-11,29H,2-6H2,1H3/b17-11+
InChIKey
ZCQZERCIPNHHLQ-GZTJUZNOSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 107
CAS: 2397573-96-3
CID: 168510551
Formula: C24H19N3O4S
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass445.10962727
Monoisotopic Mass445.10962727
Topological Polar Surface Area131 Ų
Heavy Atom Count32
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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