Bioactive Compound Details
| BioID | bio198315 |
|---|---|
| Name | DOXIBETASOL |
| ChEMBL ID | CHEMBL3989430 |
| Molecular Formula | C22H29FO4 |
| Molecular Weight | 376.47 |
| Molecular Weight (Monoisotopic) | 376.205 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 21-DEOXY-BETAMETHASONE|DOXIBETASOL|DOXYBETASOL|GR 2/443 [AS PROPIONATE] |
| Smiles | CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
| Inchi | InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1 |
| Inchi Key | IKGBPSZWCRRUQS-DTAAKRQUSA-N |
| Molecular Species | NEUTRAL |
| Targets | 5.0 |
| Bioactivities | 11.0 |
| Np Likeness Score | 2.13 |
| Records Key | ['10', '80', 'DOXIBETASOL'] |
| Records Name | ['17-Acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '17-Acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', 'DOXIBETASOL'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
