Discorhabdin S
AlkaPlorer ID: AK076263
Synonym: None
IUPAC Name: (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,6,9(16),11,13-pentaene-3,4'-cyclohexa-2,5-diene]-1',8-dione
Structure
SMILES: CSC1=CC(=O)C(Br)=C[C@]12CCNC1=C2C2=NC=CC3=CN(C)C(=C23)C1=O
InChI: InChI=1S/C20H16BrN3O2S/c1-24-9-10-3-5-22-16-14(10)18(24)19(26)17-15(16)20(4-6-23-17)8-11(21)12(25)7-13(20)27-2/h3,5,7-9,23H,4,6H2,1-2H3/t20-/m1/s1
InChIKey: SUNJGAGGHFRDIM-HXUWFJFHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Batzella | Chondropsidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Batzella | Chondropsidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 442.33800000000014
TPSA？: 63.99
MolLogP？: 3.5688000000000013
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 5000.0 | nM | 10.1021/np030292s |
| Homo sapiens | PANC-1 | IC50 | 2600.0 | nM | 10.1021/np030292s |
| Mus musculus | P388 | IC50 | 3080.0 | nM | 10.1021/np030292s |