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MSI-1701

CAT: 0931-T12116L-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12116L-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
390808-64-7
Target
Others
Related Pathways
Others
Bioactivity
MSI-1701, an analogue of MSI-1436, enhances (MSI-1436) activity by increasing (pMEK) and (pERK) phosphorylation, thus promoting (PI3K/AKT) pathway signaling and inhibiting apoptosis in neuronal cells, which may contribute to its neuroprotective effects.
Smiles
O[C@H]1[C@@]2([C@@]([C@]3(C)[C@@](C1)(C[C@H](NCCCNCCCCNCCCN)CC3)[H])(CC[C@@]4(C)[C@]2(CC[C@@]4([C@@H](CC[C@@H](OS(=O)(=O)O)C(C)C)C)[H])[H])[H])[H]
Molecular Formula
C37H72N4O5S
Molecular Weight
685.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 131801115
CAS Number390808-64-7
PubChem CID131801115
IUPAC Name[(3R,6R)-6-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
Molecular FormulaC37H72N4O5S
Molecular Weight685.1
XLogP4.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Heavy Atom Count47
Formal Charge0
Complexity1040
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)NCCCNCCCCNCCCN)C)O)C
InChI
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
InChIKey
WUJVPODXELZABP-IGYUBHOGSA-N
Chemical Structure
2D Structure
2D structure of CID 131801115
CAS: 390808-64-7
CID: 131801115
Formula: C37H72N4O5S
MW: 685.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.1
XLogP34.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Exact Mass684.52234258
Monoisotopic Mass684.52234258
Topological Polar Surface Area154 Ų
Heavy Atom Count47
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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