40432-84-6
AlkaPlorer ID: AK086781
Synonym: None
IUPAC Name: 2-(5-bromo-1H-indol-3-yl)acetic acid
Structure
SMILES: O=C(O)CC1=CNC2=CC=C(Br)C=C12
InChI: InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
Reference
Cytotoxic Bromoindole Derivatives and Terpenes from the Philippine Marine Sponge Smenospongia sp.
PubChem CID: 96734
CAS: 40432-84-6
LOTUS: LTS0028282
COCONUT: CNP0032028
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 254.083
TPSA？: 53.09
MolLogP？: 2.557500000000001
Number of H-Donors: 2
Number of H-Acceptors: 1
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Arabidopsis thaliana | Peptide deformylase 1A, chloroplastic | IC50 | 1000000.0 | nM | 10.1021/jm060910c |
| Bacillus subtilis | Bacillus subtilis | MIC | nan | None | 10.1021/jm060910c |
| Cricetulus griseus | V79 | Surviving fraction | 4e-05 | None | 10.1016/s0960-894x(02)00505-x |
| Escherichia coli | Escherichia coli | MIC | nan | None | 10.1021/jm060910c |
| Escherichia coli | Peptide deformylase | IC50 | 380000.0 | nM | 10.1021/jm060910c |
| Homo sapiens | Peptide deformylase mitochondrial | IC50 | nan | None | 10.1021/jm060910c |
| Homo sapiens | Serum albumin | logKA | 0.808 | None | 10.1016/j.bmc.2007.04.005 |
| None | Molecular identity unknown | Rate constant (k) | 1.7 | Ie3 M-1 s-1 | 10.1016/s0960-894x(02)00505-x |
| None | No relevant target | log K | 2.57 | None | 10.1016/j.bmc.2007.04.005 |
| None | Unchecked | IC50 | 60000.0 | nM | 10.1021/jm060910c |
| None | Unchecked | IC50 | 500000.0 | nM | 10.1021/jm401432c |