(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-50-AMINO-5,11,29,35,47-PENTAKIS(4-AMINOBUTYL)-8,32-DI-SEC-BUTYL-17,23,41-TRIS(3-GUANIDINOPROPYL)-2,20,44-TRIISOBUTYL-26-ISOPROPYL-14,38-DIMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-HEXADECAOXO-51-PHENYL-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAAZAHENPENTACONTAN-1-OIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MNXYIZULWUNEHO-HAZBXKOASA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C98H181N31O18/c1-15-59(11)77(93(144)122-66(36-21-26-44-100)86(137)126-75(95(146)147)53-57(7)8)128-88(139)67(37-22-27-45-101)116-79(130)61(13)115-83(134)71(41-31-49-112-97(107)108)120-91(142)74(52-56(5)6)125-85(136)72(42-32-50-113-98(109)110)121-92(143)76(58(9)10)127-87(138)69(39-24-29-47-103)123-94(145)78(60(12)16-2)129-89(140)68(38-23-28-46-102)117-80(131)62(14)114-82(133)70(40-30-48-111-96(105)106)119-90(141)73(51-55(3)4)124-84(135)65(35-20-25-43-99)118-81(132)64(104)54-63-33-18-17-19-34-63/h17-19,33-34,55-62,64-78H,15-16,20-32,35-54,99-104H2,1-14H3,(H,114,133)(H,115,134)(H,116,130)(H,117,131)(H,118,132)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,135)(H,125,136)(H,126,137)(H,127,138)(H,128,139)(H,129,140)(H,146,147)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C98H181N31O18
Molecular Weight 2081.68

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria alternata
- 12390 - - -
Aspergillus flavus
- 7750-11010 - - -
Cercospora kikuchii
- 8670 - - -
Claviceps purpurea
- 1600 - - -
Colletotrichum destructivum
- 13020 - - -
Fusarium graminearum
- 2100 - - -
Fusarium oxysporum
- 2050 - - -
Fusarium verticillioides
- 880 - - -
Penicillium italicum
- 5920 - - -
Pseudomonas syringae pv. tabaci
- 520 - - -
Thielaviopsis basicola
- 520 - - -
Verticillium dahliae
- 600 - - -
Xanthomonas citri subsp. malvacearum
- 190 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2270644
PubChem 25077574
CONTENTS