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ID: ALA3673257
Max Phase: Preclinical
Molecular Formula: C20H29NO6S
Molecular Weight: 411.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C20H29NO6S/c1-19(2,3)26-17(22)14-15(21-18(23)27-20(4,5)6)12-13-28(24,25)16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3,(H,21,23)/b13-12+/t15-/m1/s1
Standard InChI Key: VUAFUTLGMQEWHT-RDRICISKSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP9 Tchem Caspase-9 (154 Activities)
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CASP5 Tchem Caspase-5 (109 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP3 Tchem 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: 411.52 | Molecular Weight (Monoisotopic): 411.1716 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.39 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):