WK-88-1
AlkaPlorer ID: AK006099
Synonym: None
IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
Structure
SMILES: CO[C@H]1C[C@H](C)CC2=CC(=CC=C2)N=C(O)/C(C)=C/CC[C@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@H]1O
InChI: InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/b18-9+,20-15+/t17-,19+,23+,24+,25-,26+/m1/s1
InChIKey: VSRDDIXOACNXNB-DULVUOHVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hygroscopicus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 502.6520000000002
TPSA？: 124.59
MolLogP？: 5.434670000000005
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 240.0 | nM | 10.1021/jm900012a |
| Homo sapiens | Heat shock protein HSP 90-alpha | Kd | 5.4 | nM | 10.1021/jm900012a |
| Homo sapiens | Heat shock protein HSP 90-alpha | Kd | nan | None | 10.1021/jm900012a |
| Homo sapiens | MCF7 | IC50 | 139.0 | nM | 10.1021/jm900012a |
| Homo sapiens | NCI-H596 | IC50 | 390.0 | nM | 10.1021/jm900012a |
| Homo sapiens | SK-BR-3 | IC50 | 96.0 | nM | 10.1021/jm900012a |
| Homo sapiens | SK-OV-3 | IC50 | 320.0 | nM | 10.1021/jm900012a |
| None | NON-PROTEIN TARGET | IC50 | 190.0 | nM | 10.1021/jm900012a |