| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3360063
Max Phase: Preclinical
Molecular Formula: C17H13NO3S
Molecular Weight: 311.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc2c(c1)CCO2)n1sc2ccccc2c1=O
Standard InChI: InChI=1S/C17H13NO3S/c19-16(10-11-5-6-14-12(9-11)7-8-21-14)18-17(20)13-3-1-2-4-15(13)22-18/h1-6,9H,7-8,10H2
Standard InChI Key: GDXMRGIYSQTDEQ-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: 311.36 | Molecular Weight (Monoisotopic): 311.0616 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| 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):