12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.0¹,¹³.0³,¹¹.0?,?.0¹?,¹?]docosa-3(11),4,6,8-tetraen-22-one
AlkaPlorer ID: AK253976
Synonym: None
IUPAC Name: (1S,13S,15S)-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one
Structure
SMILES: CC1(C)C2=C(C[C@@]34CN5CCC[C@]5(C[C@@H]13)C(O)=N4)C1=CC=CC=C1N2
InChI: InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1
InChIKey: LBTZXCFDJFHPMI-DQLDELGASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Malbranchea aurantiaca | Malbranchea | Malbrancheaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 335.451
TPSA？: 51.62
MolLogP？: 3.5650000000000013
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 35730.0 | nM | 10.1016/j.bmcl.2008.10.057 |
| None | Unchecked | Ratio IC50 | 0.5 | None | 10.1016/j.bmcl.2008.10.057 |