| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3930460
Max Phase: Preclinical
Molecular Formula: C33H34F3N4O9P
Molecular Weight: 718.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H34F3N4O9P/c1-21(37-31(45)32(46)38-25-18-22(33(34,35)36)12-13-27(25)40-14-16-48-17-15-40)30(44)39-26(19-29(42)43)28(41)20-49-50(47,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,18,21,26H,14-17,19-20H2,1H3,(H,37,45)(H,38,46)(H,39,44)(H,42,43)/t21-,26-/m0/s1
Standard InChI Key: KYGIHIZEIRIHFR-LVXARBLLSA-N
Associated Targets(Human)
Caspase-3 3632 Activities
Caspase-6 1213 Activities
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Caspase-8 1006 Activities
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Associated Targets(non-human)
Caspase-1 361 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: 718.62 | Molecular Weight (Monoisotopic): 718.2015 | AlogP: 2.46 | #Rotatable Bonds: 13 |
| Polar Surface Area: 180.44 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.71 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.15 | Np Likeness Score: -0.93 |
References
| 1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source
Source(1):