| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1729177
Max Phase: Preclinical
Molecular Formula: C23H24F3N3O4
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCC1CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C21H23N3O2.C2HF3O2/c1-24-12-4-6-15(24)10-11-22-21(25)17-14-19(20-9-5-13-26-20)23-18-8-3-2-7-16(17)18;3-2(4,5)1(6)7/h2-3,5,7-9,13-15H,4,6,10-12H2,1H3,(H,22,25);(H,6,7)
Standard InChI Key: KCAKFPBQYUEZLI-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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.29 | CX LogP: 2.84 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):