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ID: ALA3673256
Max Phase: Preclinical
Molecular Formula: C10H19NO4S
Molecular Weight: 249.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C[C@H](N)/C=C/S(C)(=O)=O
Standard InChI: InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-8(11)5-6-16(4,13)14/h5-6,8H,7,11H2,1-4H3/b6-5+/t8-/m1/s1
Standard InChI Key: NRMCWADOPNVXKA-HQZHTGGTSA-N
Associated Targets(Human)
Caspase-5 109 Activities
Caspase-7 3146 Activities
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Caspase-1 6235 Activities
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Caspase-9 154 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: 249.33 | Molecular Weight (Monoisotopic): 249.1035 | AlogP: 0.60 | #Rotatable Bonds: 4 |
| 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: -0.60 | CX LogD: -1.40 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: 0.26 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):