None
AlkaPlorer ID: AK323716
Synonym: None
IUPAC Name: (2S,4S)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-[[3-[[(2S)-1-(methylamino)propan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Structure
SMILES: CC[C@H](C)/C=C/C(=O)N1C[C@@H](C)C[C@H]1C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=NC(C)(C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NCCC(O)=N[C@@H](C)CNC)[C@H](O)C(C)C
InChI: InChI=1S/C56H101N11O11/c1-20-35(10)21-22-43(69)67-30-36(11)28-41(67)49(74)61-38(25-31(2)3)47(72)63-44(45(70)34(8)9)50(75)65-55(15,16)52(77)62-39(26-32(4)5)46(71)60-40(27-33(6)7)48(73)64-56(17,18)53(78)66-54(13,14)51(76)58-24-23-42(68)59-37(12)29-57-19/h21-22,31-41,44-45,57,70H,20,23-30H2,1-19H3,(H,58,76)(H,59,68)(H,60,71)(H,61,74)(H,62,77)(H,63,72)(H,64,73)(H,65,75)(H,66,78)/b22-21+/t35-,36-,37-,38-,39-,40-,41-,44-,45+/m0/s1
InChIKey: RDUJTYZLXJPVKP-DJPCTHOSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1104.489999999999
TPSA？: 345.88
MolLogP？: 9.397600000000004
Number of H-Donors: 11
Number of H-Acceptors: 12
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | BT-549 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | HCC1806 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | HCC1937 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-231 | GI50 | 100.0 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-453 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-453 | GI50 | 2.6 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | GI50 | 2.0 | nM | 10.1021/acs.jnatprod.0c00404 |
| None | Unchecked | Ratio | 92.0 | None | 10.1021/acs.jnatprod.0c00404 |