Leucinostatin
AlkaPlorer ID: AK046184
Synonym: 'Leucinostatin', 'CC-1014'
IUPAC Name: (2S,4S)-N-[(2S,4S,6S)-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]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Structure
SMILES: CCC(=O)C[C@@H](O)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/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39+,40-,41-,43-,44-,45-,46-,47-,50-,51+/m0/s1
InChIKey: FOAIGCPESMNWQP-TXVCAPCZSA-N
Reference
Structure of a peptidal antibiotic P168 produced by Paecilomyces lilacinus(Thorn) Samson
PubChem CID: 156012899
LOTUS: LTS0076050
SuperNatural Ⅲ: SN0090889-07
NPASS: NPC242518
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1218.633999999999
TPSA？: 374.39
MolLogP？: 9.840100000000003
Number of H-Donors: 11
Number of H-Acceptors: 14
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 | 2.5 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | GI50 | 1.5 | nM | 10.1021/acs.jnatprod.0c00404 |
| None | Unchecked | Ratio | 92.0 | None | 10.1021/acs.jnatprod.0c00404 |