| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3934331
Max Phase: Preclinical
Molecular Formula: C22H24FN3O6
Molecular Weight: 445.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)NC(CC(=O)O)C(=O)CF
Standard InChI: InChI=1S/C22H24FN3O6/c1-12(2)19(20(30)25-16(10-18(28)29)17(27)11-23)26-22(32)21(31)24-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16,19H,10-11H2,1-2H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)/t16?,19-/m0/s1
Standard InChI Key: DCOFJYKNJPKGOK-CVMIBEPCSA-N
Associated Targets(Human)
Caspase-3 3632 Activities
Caspase-6 1213 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caspase-8 1006 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Caspase-1 361 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 445.45 | Molecular Weight (Monoisotopic): 445.1649 | AlogP: 1.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.67 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: -1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.49 |
References
| 1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source
Source(1):