| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200496
Max Phase: Preclinical
Molecular Formula: C26H26N4O3
Molecular Weight: 442.52
Associated Items:
Representations
Canonical SMILES: COc1cc(/C(=C\C=C\c2ccccc2)C(=O)N2CCN(c3ncccn3)CC2)ccc1O
Standard InChI: InChI=1S/C26H26N4O3/c1-33-24-19-21(11-12-23(24)31)22(10-5-9-20-7-3-2-4-8-20)25(32)29-15-17-30(18-16-29)26-27-13-6-14-28-26/h2-14,19,31H,15-18H2,1H3/b9-5+,22-10+
Standard InChI Key: HHRXYBVEBGGEBE-GGXDGYKTSA-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: 442.52 | Molecular Weight (Monoisotopic): 442.2005 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 3.20 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.52 |
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):