(S)-2-((S)-3-(1H-INDOL-3-YL)-2-(4-METHYLPHENYLSULFONAMIDO)PROPANAMIDO)-6-AMINO-N-((4S,7S,10S,13S,16S,19S,22S,25S,28S)-10,19,22-TRIS(4-AMINOBUTYL)-25-BENZYL-16-SEC-BUTYL-4-CARBAMOYL-13-ISOBUTYL-7-ISOPROPYL-2,30-DIMETHYL-6,9,12,15,18,21,24,27-OCTAOXO-5,8,11,14,17,20,23,26-OCTAAZAHENTRIACONTAN-28-YL)HEXANAMIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	VUAAQDAZXMDMSS-KDBSVTHLSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c4ccc(C)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI	InChI=1S/C80H129N17O13S/c1-12-53(11)69(80(108)94-65(44-50(6)7)75(103)89-61(32-20-24-40-83)73(101)95-68(51(8)9)79(107)91-63(70(85)98)42-48(2)3)96-74(102)62(33-21-25-41-84)87-71(99)59(30-18-22-38-81)88-77(105)66(45-54-26-14-13-15-27-54)93-76(104)64(43-49(4)5)92-72(100)60(31-19-23-39-82)90-78(106)67(46-55-47-86-58-29-17-16-28-57(55)58)97-111(109,110)56-36-34-52(10)35-37-56/h13-17,26-29,34-37,47-51,53,59-69,86,97H,12,18-25,30-33,38-46,81-84H2,1-11H3,(H2,85,98)(H,87,99)(H,88,105)(H,89,103)(H,90,106)(H,91,107)(H,92,100)(H,93,104)(H,94,108)(H,95,101)(H,96,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C80H129N17O13S
Molecular Weight	1569.05
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Assay Description	Organism	Bioactivity
Hemolytic activity against Homo sapiens (human) RBC assessed as hemoglobin release after 1 hr	Homo sapiens	10.0 uM
Antibacterial activity against Xanthomonas vesicatoria 2133-2 assessed as growth inhibition after 48 hr	Xanthomonas vesicatoria	None
Antibacterial activity against Pseudomonas syringae pv. syringae EPS94 assessed as growth inhibition after 48 hr	Pseudomonas syringae pv. syringae	6.9 uM
Antibacterial activity against Erwinia amylovora PMV6076 assessed as growth inhibition after 48 hr	Erwinia amylovora	11.2 uM
Antibacterial activity against Xanthomonas vesicatoria 2133-2 after 48 hr by broth dilution method	Xanthomonas vesicatoria	2000.0 nM
Antibacterial activity against Pseudomonas syringae pv. syringae EPS94 after 48 hr by broth dilution method	Pseudomonas syringae pv. syringae	12000.0 nM
Antibacterial activity against Erwinia amylovora PMV6076 after 48 hr by broth dilution method	Erwinia amylovora	12000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2252934
PubChem	76308308

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).