9-(butan-2-yl)-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(5-oxohexyl)-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one
AlkaPlorer ID: AK147935
Synonym: None
IUPAC Name: (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(5-oxohexyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CN(OC)C3=CC=CC=C23)N=C(O)[C@H](CCCCC(C)=O)N=C(O)[C@H]2CCCCN2C1=O
InChI: InChI=1S/C32H45N5O6/c1-5-20(2)28-32(42)36-17-11-10-16-27(36)31(41)33-24(14-8-6-12-21(3)38)29(39)34-25(30(40)35-28)18-22-19-37(43-4)26-15-9-7-13-23(22)26/h7,9,13,15,19-20,24-25,27-28H,5-6,8,10-12,14,16-18H2,1-4H3,(H,33,41)(H,34,39)(H,35,40)/t20-,24-,25-,27+,28-/m0/s1
InChIKey: SLNRKQPBCJPWHD-DVORCMKRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Nonomuraea | Streptosporangiaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 595.7410000000001
TPSA？: 149.31
MolLogP？: 4.807700000000004
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | T98G | IC50 | 71.8 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | 94.6 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | 87.7 | nM | 10.1016/j.bmcl.2008.10.104 |