ID: ALA4780114
Chembl Id: CHEMBL4780114
PubChem CID: 162662980
Max Phase: Preclinical
Molecular Formula: C22H28N2OS
Molecular Weight: 368.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
Standard InChI: InChI=1S/C22H28N2OS/c1-4-5-6-7-8-9-10-16-13-19-22(15-20(16)25)26-21-14-17(24(2)3)11-12-18(21)23-19/h11-15H,4-10H2,1-3H3
Standard InChI Key: KKRVHMNGGWPFAZ-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: 368.55 | Molecular Weight (Monoisotopic): 368.1922 | AlogP: 5.73 | #Rotatable Bonds: 8 |
| 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: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.87 |
| 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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