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SPA107

CAT: 0931-T203520-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T203520-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
179939-69-6
Target
Others, Microtubule Associated
Related Pathways
Others, Cytoskeletal Signaling
Bioactivity
SPA107 (Hemiasterlin methyl ester) is an analogue of Hemiasterlin. It inhibits tubulin polymerization, exhibiting antimitotic activity with an IC50 of 0.5 nM. SPA107 also shows cytotoxicity against p53 mutated MCF-7 cells, with an IC50 of 0.5 nM.
Smiles
C([C@@H](C(N[C@H](C(N([C@H](/C=C(/C(OC)=O)\C)C(C)C)C)=O)[C@](C)(C)C)=O)NC)(C)(C)C=1C=2C(N(C)C1)=CC=CC2
Molecular Formula
C31H48N4O4
Molecular Weight
540.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hemiasterlin methyl ester
CAS Number179939-69-6
PubChem CID11082106
IUPAC Namemethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
Molecular FormulaC31H48N4O4
Molecular Weight540.7
XLogP5.3
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count39
Formal Charge0
Complexity907
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)OC)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CN(C2=CC=CC=C21)C)NC
InChI
InChI=1S/C31H48N4O4/c1-19(2)24(17-20(3)29(38)39-12)35(11)28(37)26(30(4,5)6)33-27(36)25(32-9)31(7,8)22-18-34(10)23-16-14-13-15-21(22)23/h13-19,24-26,32H,1-12H3,(H,33,36)/b20-17+/t24-,25-,26-/m1/s1
InChIKey
SLQRJGFANAFMIA-ZQBASNNKSA-N
Chemical Structure
2D Structure
2D structure of Hemiasterlin methyl ester
CAS: 179939-69-6
CID: 11082106
Formula: C31H48N4O4
MW: 540.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.7
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass540.36755603
Monoisotopic Mass540.36755603
Topological Polar Surface Area92.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-164923SPA107

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