ID: ALA4776014
Chembl Id: CHEMBL4776014
PubChem CID: 162643709
Max Phase: Preclinical
Molecular Formula: C24H32N2OS
Molecular Weight: 396.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
Standard InChI: InChI=1S/C24H32N2OS/c1-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26(2)3)13-14-20(23)25-21/h13-17H,4-12H2,1-3H3
Standard InChI Key: KCDSGXYOENYFHJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.60 | Molecular Weight (Monoisotopic): 396.2235 | AlogP: 6.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.11 | CX LogP: 7.06 | CX LogD: 7.06 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -0.81 |
| 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] |
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