Molecule

(2S)-N-(5-{[3-({3-[(2S)-2-amino-5-carbamimidamidopentanamido]propyl}amino)propyl]amino}pentyl)-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide

AlkaPlorer ID: AK258470

Synonym: None

IUPAC Name: (2S)-N-[5-[3-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

Structure

SMILES: N=C(O)C[C@H](N=C(O)CC1=CC=C(O)C=C1O)C(O)=NCCCCCNCCCNCCCN=C(O)[C@@H](N)CCCNC(=N)N

InChI: InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N

Reference

Finding of Primitive Polyamine Toxins in the Venom of a Joro Spider, Nephila clavata.

PubChem CID: 122294

CAS: 108687-79-2

LOTUS: LTS0022370

SuperNatural Ⅲ: SN0095158-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 636.7990000000001

TPSA？: 294.29

MolLogP？: 1.524040000000006

Number of H-Donors: 13

Number of H-Acceptors: 10

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Glutamate receptor AMPA 1/2	IC50	5500.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	Glutamate receptor AMPA 1/2	IC50	300000.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	Glutamate receptor ionotropic, AMPA 1	IC50	350.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	Glutamate receptor ionotropic, AMPA 1	IC50	3400.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	Glutamate receptor ionotropic, AMPA 3	IC50	230.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	Glutamate receptor ionotropic, AMPA 4	IC50	430.0	nM	10.1016/j.bmc.2009.12.072
Homo sapiens	M4Beu cell line	Activity	nan	None	10.1016/j.bmc.2016.08.023
Mus musculus	B16-F10	Activity	nan	None	10.1016/j.bmc.2016.08.023
Mus musculus	B16-F10	Inhibition	nan	%	10.1016/j.bmc.2016.08.023
Mus musculus	Tyrosinase	Inhibition	nan	%	10.1016/j.bmc.2016.08.023
Rattus norvegicus	Glutamate NMDA receptor; Grin1/Grin2a	IC50	10.0	nM	10.1021/jm301602d
Rattus norvegicus	Glutamate NMDA receptor; Grin1/Grin2a	IC50	74.0	nM	10.1021/np100746w
Rattus norvegicus	Glutamate [NMDA] receptor subunit epsilon 1	IC50	177.0	nM	10.1021/jm301255m
Rattus norvegicus	Glutamate receptor AMPA 1/2	IC50	300000.0	nM	10.1016/j.bmc.2009.12.072
Rattus norvegicus	Glutamate receptor ionotropic, AMPA 1	IC50	77.0	nM	10.1021/jm301602d
Rattus norvegicus	Glutamate receptor ionotropic, AMPA 1	IC50	77.0	nM	10.1021/np100746w
Rattus norvegicus	Glutamate receptor ionotropic, AMPA 1	IC50	135.0	nM	10.1021/jm301255m
Rattus norvegicus	Glutamate receptor ionotropic, AMPA 1	IC50	3400.0	nM	10.1016/j.bmc.2009.12.072
Rattus norvegicus	Glutamate receptor ionotropic kainate 1	IC50	nan	None	10.1021/jm301255m
None	Unchecked	IC50	430.0	nM	10.1016/j.bmc.2009.12.072
None	Unchecked	IC50	8340.0	nM	10.1016/j.bmc.2016.08.023
None	Unchecked	IC50	48220.0	nM	10.1016/j.bmc.2016.08.023
None	Unchecked	Inhibition	nan	%	10.1016/j.bmc.2016.08.023
None	Unchecked	Ki	10770.0	nM	10.1016/j.bmc.2016.08.023
None	Unchecked	Ki	20360.0	nM	10.1016/j.bmc.2016.08.023
None	Unchecked	Ratio IC50	8.0	None	10.1021/jm301602d
None	Unchecked	Ratio IC50	100.0	None	10.1016/j.bmc.2009.12.072