158758-41-9
AlkaPlorer ID: AK038279
Synonym: '', 'Shermilamine C'
IUPAC Name: 3-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: CC(C)=CC(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SCC(O)=N2
InChI: InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30)
InChIKey: HYPFBWXPSYPBCL-UHFFFAOYSA-N
Reference
PubChem CID: 10025716
CAS: 158758-41-9
LOTUS: LTS0246609
NPASS: NPC124636
COCONUT: CNP0181179
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 | DNA topoisomerase II | IC90 | 138000.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 16300.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 19000.0 | nM | 10.1021/np400284z |
| Homo sapiens | SW480 | IC50 | 9990.0 | nM | 10.1021/np400284z |
| None | ADMET | IC50 | 8100.0 | nM | 10.1021/jm00048a017 |
| None | NON-PROTEIN TARGET | Ratio | 1.0 | None | 10.1021/jm00048a017 |
| None | Unchecked | K | 100.0 | uM | 10.1021/jm00048a017 |