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IRC-083864

CAT: 0931-T25540-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25540-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1142057-18-8
Target
Others, Phosphatase
Related Pathways
Metabolism, Others
Bioactivity
IRC-083864 is a novel bis quinone CDC25 phosphatase active inhibitor against human cancer cells.
Smiles
CN(CCCNC1=CC(=O)c2sc(C)nc2C1=O)CCCNC1=CC(=O)c2nc(oc2C1=O)-c1cc(F)ccc1F
Molecular Formula
C28H25F2N5O5S
Molecular Weight
581.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Irc-083864
CAS Number1142057-18-8
PubChem CID24771376
IUPAC Name2-(2,5-difluorophenyl)-6-[3-[methyl-[3-[(2-methyl-4,7-dioxo-1,3-benzothiazol-5-yl)amino]propyl]amino]propylamino]-1,3-benzoxazole-4,7-dione
Molecular FormulaC28H25F2N5O5S
Molecular Weight581.6
XLogP4.9
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity1120
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NCCCN(C)CCCNC3=CC(=O)C4=C(C3=O)OC(=N4)C5=C(C=CC(=C5)F)F
InChI
InChI=1S/C28H25F2N5O5S/c1-14-33-23-24(38)18(13-21(37)27(23)41-14)31-7-3-9-35(2)10-4-8-32-19-12-20(36)22-26(25(19)39)40-28(34-22)16-11-15(29)5-6-17(16)30/h5-6,11-13,31-32H,3-4,7-10H2,1-2H3
InChIKey
GAKKGSMRAKEWDN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irc-083864
CAS: 1142057-18-8
CID: 24771376
Formula: C28H25F2N5O5S
MW: 581.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass581.15444641
Monoisotopic Mass581.15444641
Topological Polar Surface Area163 Ų
Heavy Atom Count41
Formal Charge0
Complexity1120
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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