None
AlkaPlorer ID: AK323415
Synonym: None
IUPAC Name: (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Structure
SMILES: COC1=CC=C(C[C@H]2N=C(O)/C=C/C[C@@H]([C@H](C)/C=C/C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CN=C2O)C=C1Cl
InChI: InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28-,29+,31+/m1/s1
InChIKey: QLGFKEFRTAOKJU-XVUNPSCXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 639.1890000000002
TPSA？: 127.01000000000002
MolLogP？: 6.987900000000008
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 1.0 | nM | 10.1016/0960-894X(96)00182-5 |
| Homo sapiens | KB | IC50 | 0.003 | ug.mL-1 | 10.1016/0960-894X(96)00182-5 |
| Homo sapiens | KB | IC50 | 1.9 | nM | 10.1021/np960700a |
| Homo sapiens | KB | IC50 | 2.0 | nM | 10.1016/0960-894X(96)00182-5 |
| Homo sapiens | KB | IC50 | 5.0 | nM | 10.1016/0960-894X(96)00182-5 |
| Homo sapiens | LoVo | IC50 | 1.9 | nM | 10.1021/np960700a |
| Homo sapiens | SK-OV-3 | IC50 | 1.9 | nM | 10.1021/np960700a |
| Mus musculus | B16-F10 | IC50 | 2.0 | nM | 10.1016/0960-894X(96)00182-5 |
| Mus musculus | DA-3 cell line | IC50 | 1.0 | nM | 10.1016/0960-894X(96)00182-5 |