PROTAC BRAF-V600E degrader-1
AlkaPlorer ID: AK006731
Synonym: None
IUPAC Name: N-[3-[5-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
Structure
SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)N2C=C(C3=C2C=CC(=N3)N(C)C4CCN(CC4)C(=O)CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)C8=CN=CN=C8)F
InChI: InChI=1S/C48H54F2N10O10S/c1-3-25-71(66,67)56-36-8-7-34(49)45(43(36)50)59-28-33(30-26-51-29-52-27-30)44-37(59)9-11-39(54-44)57(2)31-13-17-58(18-14-31)41(62)15-19-68-21-23-70-24-22-69-20-16-53-35-6-4-5-32-42(35)48(65)60(47(32)64)38-10-12-40(61)55-46(38)63/h4-9,11,26-29,31,38,53,56H,3,10,12-25H2,1-2H3,(H,55,61,63)
InChIKey: FMUGAZVOOIUFAT-UHFFFAOYSA-N
Reference
Streptopyridines, volatile pyridine alkaloids produced by <i>Streptomyces</i> sp. FORM5
PubChem CID: 146161288
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | Bacillati | Bacteria |
Properties Information
Molecule Weight: 1001.0829999999996
TPSA？: 236.58999999999997
MolLogP？: 4.292800000000003
Number of H-Donors: 3
Number of H-Acceptors: 16
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-375 | IC50 | 46.5 | nM | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | A-375 | Inhibition | nan | % | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | HaCaT | Activity | nan | None | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | HT-29 | IC50 | 51.0 | nM | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | IMR-90 | Activity | nan | None | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | Protein cereblon/BRAF | Activity | nan | None | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | Kd | 2.0 | nM | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | Kd | 2.4 | nM | 10.1021/acs.jmedchem.9b02083 |
| Homo sapiens | WI-38 | Activity | nan | None | 10.1021/acs.jmedchem.9b02083 |
| None | Unchecked | Activity | nan | None | 10.1021/acs.jmedchem.9b02083 |