Didemnimide A; 6-Bromo
AlkaPlorer ID: AK010564
Synonym: Didemnimide B
IUPAC Name: 3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)pyrrole-2,5-dione
Structure
SMILES: O=C1NC(=O)C(C2=CNC3=CC(Br)=CC=C23)=C1C1=CN=CN1
InChI: InChI=1S/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22)
InChIKey: JAEXYIAXFPZAAX-UHFFFAOYSA-N
Reference
Didemnidines A and B, Indole Spermidine Alkaloids from the New Zealand Ascidian<i>Didemnum</i>sp.
PubChem CID: 398495
CAS: 186144-09-2
LOTUS: LTS0018511
NPASS: NPC156003
COCONUT: CNP0188582
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Didemnum conchyliatum | Didemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Didemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Didemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Didemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 357.16700000000003
TPSA？: 90.64
MolLogP？: 2.220699999999999
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 50003.45 | nM | None |
| Homo sapiens | A498 | GI50 | 14521.12 | nM | None |
| Homo sapiens | A549 | GI50 | 53088.44 | nM | None |
| Homo sapiens | ACHN | GI50 | 43651.58 | nM | None |
| Homo sapiens | BT-549 | GI50 | 13489.63 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 13182.57 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 34833.73 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 15631.48 | nM | None |
| Homo sapiens | DU-145 | GI50 | 60534.09 | nM | None |
| Homo sapiens | EKVX | GI50 | 23442.29 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 25822.6 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 54450.27 | nM | None |
| Homo sapiens | HL-60 | GI50 | 20417.38 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 19054.61 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 100000.0 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 52722.99 | nM | None |
| Homo sapiens | HT-29 | GI50 | 26242.19 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 28444.61 | nM | None |
| Homo sapiens | K562 | GI50 | 25585.86 | nM | None |
| Homo sapiens | KM12 | GI50 | 21086.28 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 19498.45 | nM | None |
| Homo sapiens | M14 | GI50 | 51641.64 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 100000.0 | nM | None |
| Homo sapiens | MCF7 | GI50 | 21677.04 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 27861.21 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 25061.09 | nM | None |
| Homo sapiens | MDA-N | GI50 | 35481.34 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 23878.11 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 1465.55 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 35645.11 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 24043.63 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 31841.98 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 12302.69 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 32136.61 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 65162.84 | nM | None |
| Homo sapiens | PC-3 | GI50 | 24660.39 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 30831.88 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 38994.2 | nM | None |
| Homo sapiens | SF-268 | GI50 | 29512.09 | nM | None |
| Homo sapiens | SF-295 | GI50 | 16255.49 | nM | None |
| Homo sapiens | SF-539 | GI50 | 21877.62 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 22855.99 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 62086.9 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 11040.79 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 13091.82 | nM | None |
| Homo sapiens | SN12C | GI50 | 53333.49 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SR | GI50 | 31260.79 | nM | None |
| Homo sapiens | SW-620 | GI50 | 55847.02 | nM | None |
| Homo sapiens | T47D | GI50 | 48752.85 | nM | None |
| Homo sapiens | TK-10 | GI50 | 34914.03 | nM | None |
| Homo sapiens | U-251 | GI50 | 32508.73 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 15958.79 | nM | None |
| Homo sapiens | UO-31 | GI50 | 17660.38 | nM | None |