UNPD10151
AlkaPlorer ID: AK375308
Synonym: None
IUPAC Name: 2-[2-[(12S,19S,26Z,29S)-26-ethylidene-12,29-bis[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Structure
SMILES: C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CSC(=N2)C2=CC=C(C3=NC(C4=NC(C(=O)N/C(=C/C)C(=O)NC[C@@H](C)O)=CS4)=CS3)N=C2C2=CSC(=N2)[C@H]([C@@H](C)O)NC(=O)C2=CSC(=N2)[C@H](C(C)(C)O)NC(=O)C2=CSC1=N2
InChI: InChI=1S/C48H49N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-21,32-33,35,62-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9-/t19-,20-,21-,32+,33+,35-/m1/s1
InChIKey: FEORQDDAQBRWPT-JSMUUDFOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1160.403
TPSA？: 345.74999999999994
MolLogP？: 4.6829000000000045
Number of H-Donors: 10
Number of H-Acceptors: 23
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | AGS | IC50 | 1430.0 | nM | 10.1016/j.ejmech.2019.112016 |
| Homo sapiens | Hep 3B2 | IC50 | 2340.0 | nM | 10.1016/j.ejmech.2019.112016 |
| Homo sapiens | HepG2 | IC50 | 1340.0 | nM | 10.1016/j.ejmech.2019.112016 |
| Homo sapiens | MKN-74 | IC50 | 11000.0 | nM | 10.1016/j.ejmech.2019.112016 |
| Homo sapiens | SK-HEP1 | IC50 | 2120.0 | nM | 10.1016/j.ejmech.2019.112016 |
| Homo sapiens | SNU-638 | IC50 | 990.0 | nM | 10.1016/j.ejmech.2019.112016 |
| None | Unchecked | IC50 | 7500.0 | nM | 10.1016/j.ejmech.2019.112016 |