5-bromo-6-hydroxy-9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹?.0²,¹².0³,?.0¹?,²¹]docosa-1(20),2(12),4,14(21),16-pentaen-13-one
AlkaPlorer ID: AK050768
Synonym: None
IUPAC Name: (1S,14S,16R,18S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaene-11,18-diol
Structure
SMILES: O=C1C2=C(C3=NCCC4=CNC1=C34)[C@]13C=C(Br)[C@@H](O)C[C@H]1S[C@@H](C3)N2
InChI: InChI=1S/C18H16BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,9-11,21-23H,1-3,5H2/t9-,10+,11-,18-/m0/s1
InChIKey: YVUJBORJTOZQQY-DPNGTGFASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 418.3160000000001
TPSA？: 77.48
MolLogP？: 2.2749
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |
| Homo sapiens | HT-29 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |
| Homo sapiens | MDA-MB-231 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |