| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3360061
Max Phase: Preclinical
Molecular Formula: C21H15NO2S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)n1sc2ccccc2c1=O
Standard InChI: InChI=1S/C21H15NO2S/c23-20(22-21(24)18-8-4-5-9-19(18)25-22)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2
Standard InChI Key: VMPMJRSSYGKAFD-UHFFFAOYSA-N
Associated Targets(Human)
Caspase-7 3146 Activities
Caspase-3 3632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 345.42 | Molecular Weight (Monoisotopic): 345.0823 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.07 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.73 |
References
| 1. Li Z, Pan Y, Zhong W, Zhu Y, Zhao Y, Li L, Liu W, Zhou H, Yang C.. (2014) Synthesis and evaluation of N-acyl-substituted 1,2-benzisothiazol-3-one derivatives as caspase-3 inhibitors., 22 (24): [PMID:25468037] [10.1016/j.bmc.2014.11.005] |
Source
Source(1):