| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199449
Max Phase: Preclinical
Molecular Formula: C27H28N4O3
Molecular Weight: 456.55
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C27H28N4O3/c1-33-23-13-12-22(25(20-23)34-2)10-6-11-24(21-8-4-3-5-9-21)26(32)30-16-18-31(19-17-30)27-28-14-7-15-29-27/h3-15,20H,16-19H2,1-2H3/b10-6+,24-11+
Standard InChI Key: SNEKTGKEJZPHKE-LJLULTJYSA-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: 456.55 | Molecular Weight (Monoisotopic): 456.2161 | AlogP: 3.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
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):