Shermilamine A; Debromo, N-de-Ac, Nω-tigloyl
AlkaPlorer ID: AK313485
Synonym: Shermilamine F
IUPAC Name: (E)-2-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide
Structure
SMILES: C/C=C(\C)C(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SCC(O)=N2
InChI: InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+
InChIKey: FYLUWBJINWEXIB-QLKAYGNNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Pentaceras australe | Pentaceras | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 430.5330000000002
TPSA？: 90.1
MolLogP？: 6.117700000000005
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-375 | IC50 | 10000.0 | nM | 10.1021/np400284z |
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/np400284z |
| Homo sapiens | SW480 | IC50 | 10000.0 | nM | 10.1021/np400284z |