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Angiogenesis inhibitor 3

CAT: 0931-T74627-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74627-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2507759-39-7
Target
Others, Apoptosis
Related Pathways
Apoptosis, Others
Bioactivity
Angiogenesis Inhibitor 3 (Compound 8) is a potent substance that effectively inhibits the growth of HUVEC and HCT-15 cells, demonstrating IC50 values of 1.00 and 0.71 μM, respectively. It not only induces apoptosis in these cells but also exhibits significant anticancer activity by suppressing cancer cell invasion. Furthermore, this compound successfully inhibits angiogenesis in zebrafish embryos [1].
Smiles
[H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(Br)c(OC)c(OC(=O)c7ccccc7)c(Oc7cc1c(CCN2C)cc7OC)c56)c(cc4OC)N(=O)=O)cc3
Molecular Formula
C44H42BrN3O9
Molecular Weight
836.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Angiogenesis inhibitor 3
CAS Number2507759-39-7
PubChem CID164517120
IUPAC Name[(1S,14S)-19-bromo-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-21-yl] benzoate
Molecular FormulaC44H42BrN3O9
Molecular Weight836.7
XLogP8.6
Topological Polar Surface Area125
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count57
Formal Charge0
Complexity1360
SMILES
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=C(C(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC(=O)C8=CC=CC=C8)OC)Br)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C44H42BrN3O9/c1-46-17-15-27-21-35(52-3)38-23-31(27)33(46)19-25-11-13-29(14-12-25)55-37-22-28(32(48(50)51)24-36(37)53-4)20-34-39-30(16-18-47(34)2)40(45)42(54-5)43(41(39)56-38)57-44(49)26-9-7-6-8-10-26/h6-14,21-24,33-34H,15-20H2,1-5H3/t33-,34-/m0/s1
InChIKey
MLOAMUYYMSJIRP-HEVIKAOCSA-N
Chemical Structure
2D Structure
2D structure of Angiogenesis inhibitor 3
CAS: 2507759-39-7
CID: 164517120
Formula: C44H42BrN3O9
MW: 836.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight836.7
XLogP38.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass835.21044
Monoisotopic Mass835.21044
Topological Polar Surface Area125 Ų
Heavy Atom Count57
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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