Bioactive Compound Details
| BioID | bio199478 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1784334 |
| Molecular Formula | C40H64N6O6 |
| Molecular Weight | 724.99 |
| Molecular Weight (Monoisotopic) | 724.4887 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | auristatin 2-AQ |
| Smiles | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ccccc2n1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C |
| Inchi | InChI=1S/C40H64N6O6/c1-13-26(6)36(45(10)40(50)34(24(2)3)43-39(49)35(25(4)5)44(8)9)31(51-11)23-33(47)46-22-16-19-30(46)37(52-12)27(7)38(48)42-32-21-20-28-17-14-15-18-29(28)41-32/h14-15,17-18,20-21,24-27,30-31,34-37H,13,16,19,22-23H2,1-12H3,(H,43,49)(H,41,42,48)/t26-,27+,30-,31+,34-,35-,36-,37+/m0/s1 |
| Inchi Key | JEDXQKLGCLGNNC-PXDAZRQKSA-N |
| Molecular Species | NEUTRAL |
| Targets | 7.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 0.31 |
| Records Key | ['4, auristatin 2-AQ'] |
| Records Name | ['(S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-2-ylamino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
