Navigation

name Structure Reference Source Properties Activities Metabolism

SIALOKININ II

AlkaPlorer ID: AK362095

Synonym: None

IUPAC Name: (3S)-3-amino-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Structure

SMILES: CSCC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=N)O

copy

InChI: InChI=1S/C51H76N12O16S/c1-27(2)20-35(48(76)59-33(44(54)72)17-19-80-4)57-39(66)25-55-46(74)36(22-30-13-15-31(65)16-14-30)61-49(77)37(21-29-10-6-5-7-11-29)62-47(75)34(12-8-9-18-52)60-50(78)38(24-42(70)71)58-40(67)26-56-51(79)43(28(3)64)63-45(73)32(53)23-41(68)69/h5-7,10-11,13-16,27-28,32-38,43,64-65H,8-9,12,17-26,52-53H2,1-4H3,(H2,54,72)(H,55,74)(H,56,79)(H,57,66)(H,58,67)(H,59,76)(H,60,78)(H,61,77)(H,62,75)(H,63,73)(H,68,69)(H,70,71)/t28-,32+,33+,34+,35+,36+,37+,38+,43+/m1/s1

copy

InChIKey: DAASCSHCPGXAAM-FBCVKHONSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Aedes aegypti Aedes Culicidae Diptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 1145.3039999999996

TPSA？: 504.4900000000002

MolLogP？: 4.487070000000012

Number of H-Donors: 17

Number of H-Acceptors: 17

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Neurokinin 1 receptor Inhibition 99.0 % 10.1016/j.bmc.2013.01.036
Homo sapiens Neurokinin 2 receptor Inhibition 98.0 % 10.1016/j.bmc.2013.01.036
Homo sapiens Neurokinin 3 receptor EC50 10.88 nM 10.1016/j.bmc.2013.01.036
Homo sapiens Neurokinin 3 receptor IC50 1930.0 nM 10.1016/j.bmc.2013.01.036

Metabolism Information