Molokaiamine
AlkaPlorer ID: AK052843
Synonym: 4-(3-Aminopropoxy)-3,5-dibromobenzeneethanamine
IUPAC Name: 3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propan-1-amine
Structure
SMILES: NCCCOC1=C(Br)C=C(CCN)C=C1Br
InChI: InChI=1S/C11H16Br2N2O/c12-9-6-8(2-4-15)7-10(13)11(9)16-5-1-3-14/h6-7H,1-5,14-15H2
InChIKey: GEEVJNJYEZHGHA-UHFFFAOYSA-N
Reference
PubChem CID: 10712937
CAS: 151345-09-4
LOTUS: LTS0081098
SuperNatural Ⅲ: SN0103336
NPASS: NPC272463
COCONUT: CNP0165448
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudoceratina arabica | Pseudoceratina | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 352.07
TPSA？: 61.27
MolLogP？: 2.4404000000000003
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Amphibalanus amphitrite | Amphibalanus amphitrite | EC50 | 5.0 | ug.mL-1 | 10.1016/s0960-894x(02)00022-7 |
| Homo sapiens | ACHN | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np8002113 |
| Homo sapiens | HCT-15 | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | MCF7 | Growth | 38.0 | % | 10.1016/s0960-894x(02)00022-7 |
| Homo sapiens | MDA-MB-231 | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | NCI-H23 | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | NCI-H460 | Growth | 68.0 | % | 10.1016/s0960-894x(02)00022-7 |
| Homo sapiens | NUGC-3 | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | PC-3 | GI50 | 70000.0 | nM | 10.1021/np400448y |
| Homo sapiens | SF-268 | Growth | 62.0 | % | 10.1016/s0960-894x(02)00022-7 |
| Homo sapiens | U-937 | Activity | nan | None | 10.1021/np9900425 |
| Mus musculus | P388 | IC50 | 2.1 | ug.mL-1 | 10.1016/s0960-894x(02)00022-7 |
| Oryctolagus cuniculus | Heart | Activity | nan | None | 10.1021/np8002113 |
| Oryctolagus cuniculus | Jejunum | Activity | nan | None | 10.1021/np8002113 |
| None | ADMET | LD50 | nan | None | 10.1016/s0960-894x(02)00022-7 |