None
AlkaPlorer ID: AK323715
Synonym: None
IUPAC Name: (2S,4S)-N-[(E,2S,4R)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Structure
SMILES: CCC(=O)/C=C/C[C@@H](C)C[C@H](N=C(O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)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)CN(C)C)[C@H](O)C(C)C
InChI: InChI=1S/C62H109N11O12/c1-21-39(9)26-27-49(76)73-34-41(11)33-47(73)55(81)66-46(32-40(10)24-23-25-43(74)22-2)53(79)68-50(51(77)38(7)8)56(82)70-61(15,16)58(84)67-44(30-36(3)4)52(78)65-45(31-37(5)6)54(80)69-62(17,18)59(85)71-60(13,14)57(83)63-29-28-48(75)64-42(12)35-72(19)20/h23,25-27,36-42,44-47,50-51,77H,21-22,24,28-35H2,1-20H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b25-23+,27-26+/t39-,40+,41-,42-,44-,45-,46-,47-,50-,51+/m0/s1
InChIKey: RBFIHWMPLNHELQ-YZYGMSOPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1200.618999999999
TPSA？: 354.16
MolLogP？: 10.645299999999995
Number of H-Donors: 10
Number of H-Acceptors: 13
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 | 7.9 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | GI50 | 4.4 | nM | 10.1021/acs.jnatprod.0c00404 |
| None | Unchecked | Ratio | 92.0 | None | 10.1021/acs.jnatprod.0c00404 |