| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1729496
Max Phase: Preclinical
Molecular Formula: C25H26F3N3O5
Molecular Weight: 391.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCC(N2CCOCC2)CC1
Standard InChI: InChI=1S/C23H25N3O3.C2HF3O2/c27-23(26-9-7-17(8-10-26)25-11-14-28-15-12-25)19-16-21(22-6-3-13-29-22)24-20-5-2-1-4-18(19)20;3-2(4,5)1(6)7/h1-6,13,16-17H,7-12,14-15H2;(H,6,7)
Standard InChI Key: SJVSYEHROMMZLG-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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: 391.47 | Molecular Weight (Monoisotopic): 391.1896 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.37 | CX LogP: 2.33 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):