Bioactive Compound Details
| BioID | bio200198 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL388681 |
| Molecular Formula | C80H128N14O16S |
| Molecular Weight | 1574.05 |
| Molecular Weight (Monoisotopic) | 1572.9353 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 2-Thienylmethylamino-Kahalalide F |
| Smiles | C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O |
| Inchi | InChI=1S/C80H128N14O16S/c1-20-48(16)64(76(105)93-67-51(19)110-80(109)63(47(14)15)89-68(97)54(22-3)82-70(99)56(40-52-31-24-23-25-32-52)84-72(101)60(44(8)9)86-75(104)65(49(17)21-2)91-78(67)107)90-69(98)55(34-27-37-81-41-53-33-29-39-111-53)83-71(100)57-35-28-38-94(57)79(108)62(46(12)13)88-74(103)61(45(10)11)87-77(106)66(50(18)95)92-73(102)59(43(6)7)85-58(96)36-26-30-42(4)5/h22-25,29,31-33,39,42-51,55-57,59-67,81,95H,20-21,26-28,30,34-38,40-41H2,1-19H3,(H,82,99)(H,83,100)(H,84,101)(H,85,96)(H,86,104)(H,87,106)(H,88,103)(H,89,97)(H,90,98)(H,91,107)(H,92,102)(H,93,105)/b54-22-/t48-,49-,50-,51+,55-,56-,57+,59-,60+,61+,62-,63-,64+,65+,66+,67+/m0/s1 |
| Inchi Key | PBBZOCANLSELLD-QYDQABJUSA-N |
| Molecular Species | None |
| Targets | 25.0 |
| Bioactivities | 66.0 |
| Np Likeness Score | None |
| Records Key | ['8'] |
| Records Name | ['2-thienylmethylamino-kahalalide F'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
