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ID: ALA3673258
Max Phase: Preclinical
Molecular Formula: C15H21NO4S
Molecular Weight: 311.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C[C@H](N)/C=C/S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C15H21NO4S/c1-15(2,3)20-14(17)11-12(16)9-10-21(18,19)13-7-5-4-6-8-13/h4-10,12H,11,16H2,1-3H3/b10-9+/t12-/m1/s1
Standard InChI Key: IOAMUGYDDQIFMU-BZYZDCJZSA-N
Associated Targets(Human)
Caspase-9 154 Activities
Caspase-1 6235 Activities
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Caspase-7 3146 Activities
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Caspase-5 109 Activities
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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: 311.40 | Molecular Weight (Monoisotopic): 311.1191 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.52 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.28 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):