| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786190
Max Phase: Preclinical
Molecular Formula: C28H42IN3S
Molecular Weight: 452.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
Standard InChI: InChI=1S/C28H42N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-22-19-25-28(21-26(22)31(4)5)32-27-20-23(30(2)3)17-18-24(27)29-25;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1
Standard InChI Key: DGRNPIDEJATVNQ-UHFFFAOYSA-M
Associated Targets(Human)
Lymphocyte 105 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 452.73 | Molecular Weight (Monoisotopic): 452.3094 | AlogP: 6.96 | #Rotatable Bonds: 12 |
| Polar Surface Area: 19.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: -0.79 |
References
| 1. Liu J,Bandyopadhyay I,Zheng L,Khdour OM,Hecht SM. (2020) Antiferroptotic Activity of Phenothiazine Analogues: A Novel Therapeutic Strategy for Oxidative Stress Related Disease., 11 (11): [PMID:33214825] [10.1021/acsmedchemlett.0c00293] |
Source
Source(1):