| CAS Number | 2093386-22-0 |
| Catalog Number | AG01ENX3(AGN-PC-3H464D) |
| Chemical Name | PROTAC BET Degrader-1 |
| IUPAC Name | 4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide |
| InChI | InChI=1S/C44H45N11O9/c1-5-54-32(19-27(52-54)23-11-12-23)48-39-37-25-18-31(62-4)26(35-21(2)53-64-22(35)3)17-28(25)47-38(37)50-40(51-39)42(59)46-16-7-6-15-45-34(57)20-63-30-10-8-9-24-36(30)44(61)55(43(24)60)29-13-14-33(56)49-41(29)58/h8-10,17-19,23,29H,5-7,11-16,20H2,1-4H3,(H,45,57)(H,46,59)(H,49,56,58)(H2,47,48,50,51) |
| InChI Key | TXLUZGFDBDQACL-UHFFFAOYSA-N |
| MDL Number | MFCD31692340 |
| Molecular Formula | C44H45N11O9 |
| Molecular Weight | 871.8964 |
| SMILES | N(C1=CC(C2CC2)=NN1CC)C1N=C(C(=O)NCCCCNC(=O)COC2C=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C=23)N=C2NC3=CC(C4=C(ON=C4C)C)=C(OC)C=C3C=12 |
| Synonyms | PROTAC BET Degrader-1,
PROTAC 11,
2093386-22-0,
HY-103633,
CS-0028483,
|
| Complexity | 1770 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 871.34g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 64 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 871.912g/mol |
| Monoisotopic Mass | 871.34g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 258A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number