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ID: ALA1242699
Max Phase: Preclinical
Molecular Formula: C19H26N2O7S
Molecular Weight: 426.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Standard InChI: InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
Standard InChI Key: CCVBKVXTZSDRHL-AMMZPXFLSA-N
Associated Targets(Human)
CASP3 Tchem Caspase-3 (3632 Activities)
CASP7 Tchem Caspase-7 (3146 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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CASP5 Tchem Caspase-5 (109 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 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: 426.49 | Molecular Weight (Monoisotopic): 426.1461 | AlogP: 1.46 | #Rotatable Bonds: 10 |
| Polar Surface Area: 138.87 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 0.09 |
References
| 1. Newton AS, Glória PM, Gonçalves LM, dos Santos DJ, Moreira R, Guedes RC, Santos MM.. (2010) Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study., 45 (9): [PMID:20541849] [10.1016/j.ejmech.2010.05.039] |
| 2. Glória PM, Coutinho I, Gonçalves LM, Baptista C, Soares J, Newton AS, Moreira R, Saraiva L, Santos MM.. (2011) Aspartic vinyl sulfones: inhibitors of a caspase-3-dependent pathway., 46 (6): [PMID:21439692] [10.1016/j.ejmech.2011.02.067] |
| 3. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(2):