| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386007
Max Phase: Preclinical
Molecular Formula: C15H17NO
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCOC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
Standard InChI Key: NFJFUDGBWGXTHS-UHFFFAOYSA-N
Associated Targets(Human)
ORAI1 Tchem ORAI 1/2/3 (82 Activities)
TRPV6 Tchem Transient receptor potential cation channel subfamily V member 6 (136 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Grin1 Glutamate NMDA receptor (6467 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 227.31 | Molecular Weight (Monoisotopic): 227.1310 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 2.84 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.12 |
References
| 1. Hofer A, Kovacs G, Zappatini A, Leuenberger M, Hediger MA, Lochner M.. (2013) Design, synthesis and pharmacological characterization of analogs of 2-aminoethyl diphenylborinate (2-APB), a known store-operated calcium channel blocker, for inhibition of TRPV6-mediated calcium transport., 21 (11): [PMID:23602525] [10.1016/j.bmc.2013.03.037] |
| 2. Berger ML, Rebernik P.. (2015) Differential influence of 7 cations on 16 non-competitive NMDA receptor blockers., 25 (19): [PMID:26296478] [10.1016/j.bmcl.2015.08.017] |
Source
Source(1):