Symplostatin 1
AlkaPlorer ID: AK016487
Synonym: None
IUPAC Name: (2S,3S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
Structure
SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(O)=N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C)C(C)C
InChI: InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
InChIKey: OJSUENRPBJADBN-KJTFKGMVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Symploca hydnoides | Symploca | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| None | Symploca | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 799.1359999999997
TPSA？: 140.39
MolLogP？: 7.261100000000008
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 1.5 | nM | 10.1021/np100467d |
| Homo sapiens | KB | IC50 | 0.0003 | ug.mL-1 | 10.1021/np980321c |
| Homo sapiens | KB | IC50 | 0.15 | nM | 10.1021/np010049y |
| Homo sapiens | LoVo | IC50 | 0.34 | nM | 10.1021/np010049y |
| Mus musculus | MC-38 | T/C | 0.0 | % | 10.1021/np010049y |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/np010049y |
| Mus musculus | Mus musculus | LD20 | 1.0 | mg kg-1 | 10.1021/np010049y |
| Mus musculus | Mus musculus | LD60 | 1.4 | mg kg-1 | 10.1021/np010049y |
| Rattus norvegicus | A10 | Activity | 80.0 | % | 10.1021/np980321c |
| Rattus norvegicus | A10 | Activity | nan | None | 10.1021/np010049y |
| Rattus norvegicus | A10 | EC50 | 0.6 | nM | 10.1021/np010049y |
| None | NON-PROTEIN TARGET | T/C | 0.0 | % | 10.1021/np010049y |
| None | NON-PROTEIN TARGET | T/C | 32.0 | % | 10.1021/np010049y |
| None | NON-PROTEIN TARGET | T/C | 36.0 | % | 10.1021/np010049y |