3-Amino-8-methoxy-9H-benzo[de][1,6]naphthyridin-9-one; N3-(3-Ethoxycarbonylpropyl)
AlkaPlorer ID: AK122882
Synonym: 3-(3-Ethoxycarbonylpropylamino)demethyloxyaaptamine
IUPAC Name: ethyl 4-[(12-hydroxy-11-methoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),2,5,7,9,11-hexaen-4-ylidene)amino]butanoate
Structure
SMILES: CCOC(=O)CCCNC1=CN=C2C(=O)C(OC)=CC3=C2C1=NC=C3
InChI: InChI=1S/C18H19N3O4/c1-3-25-14(22)5-4-7-19-12-10-21-17-15-11(6-8-20-16(12)15)9-13(24-2)18(17)23/h6,8-10,19H,3-5,7H2,1-2H3
InChIKey: ULHTVRUEYBQSGW-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aaptos aaptos | Aaptos | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 341.3670000000001
TPSA？: 90.41
MolLogP？: 2.568600000000001
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |
| Homo sapiens | HT-29 | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |
| Homo sapiens | K562 | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |
| Homo sapiens | KB | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |
| Homo sapiens | MCF7 | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |
| None | NON-PROTEIN TARGET | IC50 | 10.0 | ug.mL-1 | 10.1021/np500583z |