Bioactive Compound Details
| BioID | bio199363 |
|---|---|
| Name | TIMCODAR DIMESYLATE |
| ChEMBL ID | CHEMBL3989889 |
| Molecular Formula | C45H53ClN4O12S2 |
| Molecular Weight | 941.52 |
| Molecular Weight (Monoisotopic) | 748.3028 |
| Type | Small molecule |
| Max Phase | Unknown |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | TIMCODAR DIMESILATE|TIMCODAR DIMESYLATE|VX-853-2 |
| Smiles | COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC.CS(=O)(=O)O.CS(=O)(=O)O |
| Inchi | InChI=1S/C43H45ClN4O6.2CH4O3S/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31;2*1-5(2,3)4/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3;2*1H3,(H,2,3,4)/t37-;;/m0../s1 |
| Inchi Key | LXIAWDJOQUWVQS-SHRURHRBSA-N |
| Molecular Species | NEUTRAL |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.37 |
| Records Key | ['TIMCODAR DIMESYLATE'] |
| Records Name | ['TIMCODAR DIMESYLATE'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
