Molecule

MS-681c

AlkaPlorer ID: AK070032

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]-3-(1H-indol-2-yl)-1-oxopropan-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=CC2=CC=CC=C2N1)C(O)=N[C@@](C)(CC)C(O)=N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1

InChI: InChI=1S/C62H93N13O9/c1-11-60(8,72-52(78)41(4)67-55(81)59(6,7)75-58(84)62(10,13-3)74-53(79)49(68-42(5)76)36-44-27-18-15-19-28-44)56(82)66-40-51(77)71-50(38-46-37-45-29-20-21-30-48(45)69-46)54(80)73-61(9,12-2)57(83)70-47(35-43-25-16-14-17-26-43)39-65-34-24-33-64-32-23-22-31-63/h14-21,25-30,37,41,47,49-50,64-65,69H,11-13,22-24,31-36,38-40,63H2,1-10H3,(H,66,82)(H,67,81)(H,68,76)(H,70,83)(H,71,77)(H,72,78)(H,73,80)(H,74,79)(H,75,84)/t41-,47-,49-,50-,60-,61-,62-/m0/s1

InChIKey: UGMHCWOMXQERGD-RYIIJKALSA-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: 10843908

LOTUS: LTS0246637

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NPAtlas: NPA005635

Source

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

Properties Information

Molecule Weight: 1164.5079999999998

TPSA？: 359.17999999999995

MolLogP？: 9.9114

Number of H-Donors: 13

Number of H-Acceptors: 12

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi