Molecule

MS-681d

AlkaPlorer ID: AK080385

Synonym: None

IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide

Structure

SMILES: CC[C@](C)(N=C(O)[C@H](C)N=C(O)C(C)(C)N=C(O)[C@](C)(CC)N=C(O)[C@H](CC1=CC=CC=C1)N=C(C)O)C(O)=NCC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@](C)(CC)C(O)=N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1

InChI: InChI=1S/C60H92N12O9/c1-11-58(8,69-50(75)41(4)65-53(78)57(6,7)72-56(81)60(10,13-3)71-51(76)47(66-42(5)73)37-44-28-19-15-20-29-44)54(79)64-40-49(74)68-48(38-45-30-21-16-22-31-45)52(77)70-59(9,12-2)55(80)67-46(36-43-26-17-14-18-27-43)39-63-35-25-34-62-33-24-23-32-61/h14-22,26-31,41,46-48,62-63H,11-13,23-25,32-40,61H2,1-10H3,(H,64,79)(H,65,78)(H,66,73)(H,67,80)(H,68,74)(H,69,75)(H,70,77)(H,71,76)(H,72,81)/t41-,46-,47-,48-,58-,59-,60-/m0/s1

InChIKey: RNBLAEPFMPJRIZ-JCXXQLBHSA-N

Reference

MS-681a, b, c and d, New Inhibitors of Myosin Light Chain Kinase from Myrothecium sp. KY6568. I. Characterization of Producing Strain and Production, Isolation and Biological Activities.

PubChem CID: 10724933

LOTUS: LTS0081136

SuperNatural Ⅲ: SN0329887-02

{

NPAtlas: NPA007307

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Myrothecium sp.	Myrothecium	Stachybotryaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 1125.470999999999

TPSA？: 343.39

MolLogP？: 9.430100000000005

Number of H-Donors: 12

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi