Aristolactam I; O-De-Me
AlkaPlorer ID: AK086223
Synonym: Aristolactam Ia
IUPAC Name: 14-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
Structure
SMILES: O=C1NC2=CC3=C(C=CC=C3O)C3=C4OCOC4=CC1=C23
InChI: InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
InChIKey: OVACCXPNQSWBBB-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 279.251
TPSA？: 67.79
MolLogP？: 2.9930000000000003
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 1 | IC50 | 214.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Cyclin-dependent kinase 2 | Activity | nan | None | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Cyclin-dependent kinase 2 | IC50 | 35.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Cyclin-dependent kinase 4 | IC50 | 1420.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | IC50 | 2140.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| None | Unchecked | IC50 | 35335.0 | nM | 10.1016/j.bmcl.2010.01.007 |