Thorectandroic acid methyl ester
AlkaPlorer ID: AK000761
Synonym: None
IUPAC Name: methyl 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate;chloride
Structure
SMILES: COC(=O)C1=CC=CC=C1[N+]2=CC3=C(C=C2)C4=CC=CC=C4N3.[Cl-]
InChI: InChI=1S/C19H14N2O2.ClH/c1-23-19(22)15-7-3-5-9-18(15)21-11-10-14-13-6-2-4-8-16(13)20-17(14)12-21;/h2-12H,1H3;1H
InChIKey: YLASDTUYWAESCI-UHFFFAOYSA-N
Reference
PubChem CID: 44559553
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Fascaplysinopsis reticulata | Fascaplysinopsis | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 338.794
TPSA？: 45.97
MolLogP？: 0.38839999999999947
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CCRF-CEM | Activity | 500.0 | Zone units | 10.1021/np049935+ |
| Mus musculus | L1210 | Activity | 450.0 | Zone units | 10.1021/np049935+ |
| Mus musculus | MC-38 | Activity | 600.0 | Zone units | 10.1021/np049935+ |
| None | ADMET | Activity | 350.0 | Zone units | 10.1021/np049935+ |
| None | NON-PROTEIN TARGET | Activity | 500.0 | Zone units | 10.1021/np049935+ |
| None | NON-PROTEIN TARGET | Activity | 600.0 | Zone units | 10.1021/np049935+ |