| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225271
Max Phase: Preclinical
Molecular Formula: C22H25FN2
Molecular Weight: 336.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccc(F)cc1
Standard InChI: InChI=1S/C22H25FN2/c1-17-5-10-22-21(13-17)19(15-24-11-3-2-4-12-24)16-25(22)14-18-6-8-20(23)9-7-18/h5-10,13,16H,2-4,11-12,14-15H2,1H3
Standard InChI Key: NQKRAVOXNXTHEY-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated calcium channel 146 Activities
Serine/threonine protein phosphatase 2A, 55 kDa regulatory subunit B, alpha isoform 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SH-SY5Y 11521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
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: 336.45 | Molecular Weight (Monoisotopic): 336.2002 | AlogP: 5.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 5.47 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.64 |
References
| 1. Gonzalez D, Arribas RL, Viejo L, Lajarin-Cuesta R, de Los Rios C.. (2018) Substituent effect of N-benzylated gramine derivatives that prevent the PP2A inhibition and dissipate the neuronal Ca2+ overload, as a multitarget strategy for the treatment of Alzheimer's disease., 26 (9): [PMID:29656989] [10.1016/j.bmc.2018.04.019] |
Source
Source(1):