(1E,4E,7E,10E,13E,16E)-3-benzyl-6,9,12,15,18-pentakis(butan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol
AlkaPlorer ID: AK153270
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,18S)-3-benzyl-6,9,12,15,18-pentakis[(2S)-butan-2-yl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C1O
InChI: InChI=1S/C39H64N6O6/c1-11-22(6)29-35(47)40-28(21-27-19-17-16-18-20-27)34(46)41-30(23(7)12-2)36(48)43-32(25(9)14-4)38(50)45-33(26(10)15-5)39(51)44-31(24(8)13-3)37(49)42-29/h16-20,22-26,28-33H,11-15,21H2,1-10H3,(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,44,51)(H,45,50)/t22-,23-,24-,25-,26-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey: XYNAVBNWRSKIDD-RNBUTDDUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Nonomuraea | Streptosporangiaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 712.977
TPSA？: 195.54
MolLogP？: 8.423800000000007
Number of H-Donors: 6
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | T98G | IC50 | 1680.0 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | nan | None | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | nan | None | 10.1016/j.bmcl.2008.10.104 |