| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205411
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Associated Items:
Representations
Canonical SMILES: O=C(/C(=C/C=C/c1ccc(O)cc1)c1ccccc1)N1CCN(c2ncccn2)CC1
Standard InChI: InChI=1S/C25H24N4O2/c30-22-12-10-20(11-13-22)6-4-9-23(21-7-2-1-3-8-21)24(31)28-16-18-29(19-17-28)25-26-14-5-15-27-25/h1-15,30H,16-19H2/b6-4+,23-9+
Standard InChI Key: CXVREUJIRPXKCH-NMSNNANNSA-N
Associated Targets(non-human)
HT-22 3261 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 3.20 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.68 |
References
| 1. Fang Y, Tan Q, Zhou H, Gu Q, Xu J.. (2022) Discovery of novel diphenylbutene derivative ferroptosis inhibitors as neuroprotective agents., 231 [PMID:35123296] [10.1016/j.ejmech.2022.114151] |
Source
Source(1):