| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3360055
Max Phase: Preclinical
Molecular Formula: C18H17NO2S
Molecular Weight: 311.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C18H17NO2S/c1-13-9-11-14(12-10-13)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)22-19/h2-3,6-7,9-12H,4-5,8H2,1H3
Standard InChI Key: GTXNLQVCIHMROL-UHFFFAOYSA-N
Associated Targets(Human)
Caspase-7 3146 Activities
Caspase-3 3632 Activities
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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: 311.41 | Molecular Weight (Monoisotopic): 311.0980 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.07 | Molecular Species: NEUTRAL | 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: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.81 |
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):