AC-RKKWFW-NH2


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	SJQSGBVIEYBWLA-WGXSSYHUSA-N
Smiles	CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N
InChI	InChI=1S/C51H70N14O7/c1-31(66)60-39(22-13-25-57-51(55)56)46(68)61-40(20-9-11-23-52)47(69)62-41(21-10-12-24-53)48(70)65-44(28-34-30-59-38-19-8-6-17-36(34)38)50(72)64-43(26-32-14-3-2-4-15-32)49(71)63-42(45(54)67)27-33-29-58-37-18-7-5-16-35(33)37/h2-8,14-19,29-30,39-44,58-59H,9-13,20-28,52-53H2,1H3,(H2,54,67)(H,60,66)(H,61,68)(H,62,69)(H,63,71)(H,64,72)(H,65,70)(H4,55,56,57)/t39-,40-,41-,42-,43-,44-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C51H70N14O7
Molecular Weight	991.19
AlogP	0.86
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	31.0
Polar Surface Area	363.2
Molecular species	BASE
Aromatic Rings	5.0
Heavy Atoms	72.0

Assay Description	Organism	Bioactivity
Toxicity in Homo sapiens (human) RBCs assessed as hemolytic activity at 100 uM	Homo sapiens	None
Toxicity in Homo sapiens (human) RBCs assessed as hemolytic activity	Homo sapiens	None
Fungicidal activity against Penicillium digitatum PHI-26 conidia assessed as reduction in conidia viability at 4 uM incubated for 16 hr by colony count assay relative to untreated control	Penicillium digitatum	2.0
Fungicidal activity against Penicillium digitatum PHI-26 conidia assessed as inhibition of conidia viability incubated for 16 hr by colony count assay	Penicillium digitatum	None
Antimicrobial activity against Penicillium digitatum PHI-26 assessed as inhibition of orange postharvest decay progression at 32 uM pre-incubated with fungal conidia for 16 hr by orange fruit decay assay	Penicillium digitatum	None
Antimicrobial activity against Escherichia coli DH5[alpha] assessed as microbial growth inhibition after 4 days by microtiter plate assay	Escherichia coli DH5[alpha]	32000.0 nM
Antimicrobial activity against Saccharomyces cerevisiae FY1679 assessed as microbial growth inhibition after 4 days by microtiter plate assay	Saccharomyces cerevisiae	32000.0 nM
Antimicrobial activity against Penicillium digitatum PHI-26 assessed as microbial growth inhibition after 4 days by microtiter plate assay	Penicillium digitatum	4000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2251921
PubChem	76333605

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).