Lobelanidine
AlkaPlorer ID: AK008183
Synonym: 'MLS002153889', '', 'Lobelanidine', 'Lobelanidine hydrochloride', 'SMR001233239'
IUPAC Name: (1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Structure
SMILES: CN1[C@@H](C[C@@H](O)C2=CC=CC=C2)CCC[C@@H]1C[C@H](O)C1=CC=CC=C1
InChI: InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20-,21-,22+/m1/s1
InChIKey: OWGJQNXIWMMDTH-YSFYHYPLSA-N
Source
Properties Information
Molecule Weight: 339.479
TPSA？: 43.7
MolLogP？: 4.086700000000003
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 1A2 | AC50 | 5011.87 | nM | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | 630.96 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | Potency | 631.0 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Hypoxia-inducible factor 1 alpha | Potency | 5011.9 | nM | None |
| None | Unchecked | Potency | 8912.5 | nM | None |