Halfordinol; O-(3-Methyl-2-butenyl)
AlkaPlorer ID: AK003799
Synonym: None
IUPAC Name: 5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole
Structure
SMILES: CC(C)=CCOC1=CC=C(C2=CN=C(C3=CC=CN=C3)O2)C=C1
InChI: InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3
InChIKey: CPMFTHYYYPZYOB-UHFFFAOYSA-N
Reference
Two New Oxazoles from Amyris texana P. Wilson
PubChem CID: 617263
CAS: 17190-80-6
LOTUS: LTS0221046
SuperNatural Ⅲ: SN0052128
COCONUT: CNP0294161
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 306.365
TPSA？: 48.150000000000006
MolLogP？: 4.748600000000004
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | BT-549 | GI50 | 20000.0 | nM | 10.1021/acs.jmedchem.7b01228 |
| Homo sapiens | HCC1937 | GI50 | 8700.0 | nM | 10.1021/acs.jmedchem.7b01228 |
| Homo sapiens | HCC70 | GI50 | 11000.0 | nM | 10.1021/acs.jmedchem.7b01228 |
| Homo sapiens | MDA-MB-231 | GI50 | 19000.0 | nM | 10.1021/acs.jmedchem.7b01228 |
| Homo sapiens | MDA-MB-453 | GI50 | 13000.0 | nM | 10.1021/acs.jmedchem.7b01228 |