Molokaiamine; N3''-(Cyanoformyl)
AlkaPlorer ID: AK042066
Synonym: Ceratinamine, Pseudoceramine
IUPAC Name: N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide
Structure
SMILES: N#CC(=O)NCCCOC1=C(Br)C=C(CCN)C=C1Br
InChI: InChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19)
InChIKey: VLXGYEMZRIGDRH-UHFFFAOYSA-N
Reference
PubChem CID: 10573320
CAS: 175993-07-4
LOTUS: LTS0077431
SuperNatural Ⅲ: SN0393820
NPASS: NPC128877
COCONUT: CNP0317012
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 405.09000000000015
TPSA？: 88.14
MolLogP？: 2.12148
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| 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 | 7.0 | % | 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 | 82.0 | % | 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 | 39.0 | % | 10.1016/s0960-894x(02)00022-7 |
| Homo sapiens | U-937 | Activity | nan | None | 10.1021/np9900425 |