| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3950285
Max Phase: Preclinical
Molecular Formula: C23H18F8N4O7
Molecular Weight: 614.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)nc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
Standard InChI: InChI=1S/C23H18F8N4O7/c1-6(2)16(33-22(40)23(41)34-17-14(28)19(30)35-20(31)15(17)29)21(39)32-9(4-11(37)38)10(36)5-42-18-12(26)7(24)3-8(25)13(18)27/h3,6,9,16H,4-5H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)(H,34,35,41)/t9-,16-/m0/s1
Standard InChI Key: ZJEAAPUACVGAGQ-FVMDXXJSSA-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: 614.40 | Molecular Weight (Monoisotopic): 614.1048 | AlogP: 1.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 163.79 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: -0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: -0.64 |
References
| 1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source
Source(1):