| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3186284
Max Phase: Preclinical
Molecular Formula: C35H30BrF3N4O2
Molecular Weight: 561.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc2nc(-c3ccc(CN4CCC5(CC4)CNc4ccccc45)cc3)c(-c3ccccc3)nc2c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C33H29BrN4.C2HF3O2/c34-26-14-15-29-30(20-26)37-31(24-6-2-1-3-7-24)32(36-29)25-12-10-23(11-13-25)21-38-18-16-33(17-19-38)22-35-28-9-5-4-8-27(28)33;3-2(4,5)1(6)7/h1-15,20,35H,16-19,21-22H2;(H,6,7)
Standard InChI Key: KDKZKBAPTUBWJA-UHFFFAOYSA-N
Associated Targets(Human)
Prion protein 409 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: 561.53 | Molecular Weight (Monoisotopic): 560.1576 | AlogP: 7.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.43 | CX LogP: 7.36 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -0.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):