Batzelline A
AlkaPlorer ID: AK072015
Synonym: 6-Chloro-1,3,4,5-tetrahydro-1-methyl-2-(methylthio)pyrrolo[4,3,2-de]quinoline-7,8-dione
IUPAC Name: 9-chloro-2-methyl-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
Structure
SMILES: CSC1=C2CCNC3=C(Cl)C(=O)C(=O)C(=C32)N1C
InChI: InChI=1S/C12H11ClN2O2S/c1-15-9-6-5(12(15)18-2)3-4-14-8(6)7(13)10(16)11(9)17/h14H,3-4H2,1-2H3
InChIKey: HKTWRGLIRIBFJB-UHFFFAOYSA-N
Reference
Batzellines A, B, and C. Novel pyrroloquinoline alkaloids from the sponge Batzella Sp.
PubChem CID: 180158
CAS: 123064-89-1
LOTUS: LTS0228410
SuperNatural Ⅲ: SN0128380
COCONUT: CNP0169942
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Batzella | Chondropsidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Batzella | Chondropsidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 282.752
TPSA？: 51.1
MolLogP？: 1.5655
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np50096a015 |
| Homo sapiens | A549 | IC50 | 0.7 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | HT-29 | IC50 | 2.8 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | M19-MEL | LC50 | 6606.93 | nM | 10.1021/np50096a015 |
| Homo sapiens | Malme-3M | LC50 | 15488.17 | nM | 10.1021/np50096a015 |
| Homo sapiens | SK-MEL-5 | LC50 | 6606.93 | nM | 10.1021/np50096a015 |
| Mus musculus | P388 | IC50 | 5.3 | ug.mL-1 | 10.1021/np50096a015 |
| None | NON-PROTEIN TARGET | IC50 | 22.9 | ug.mL-1 | 10.1021/np50096a015 |
| None | Unchecked | Activity | nan | None | 10.1021/np50096a015 |