| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228658
Max Phase: Preclinical
Molecular Formula: C22H20F4N2O6S
Molecular Weight: 516.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
Standard InChI: InChI=1S/C22H20F4N2O6S/c23-12-8-13(24)19(26)20(18(12)25)34-10-15(29)14(9-17(30)31)27-21(32)11-3-5-28(6-4-11)22(33)16-2-1-7-35-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,27,32)(H,30,31)/t14-/m0/s1
Standard InChI Key: ADGRFSOIHMCWGN-AWEZNQCLSA-N
Associated Targets(Human)
Caspase-3 3632 Activities
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: 516.47 | Molecular Weight (Monoisotopic): 516.0978 | AlogP: 2.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.38 |
References
| 1. Mou J, Wu S, Luo Z, Guo F, He H, Wang J, Lin F, Guo F, Sun J, Shen L, Zeng M, Wang C, Xu D, Gu Z, Tian X, Zhang A, Xu H, Yang L, Zhang X, Li J, Chen S.. (2018) Structure-activity relationship study of a series of caspase inhibitors containing γ-amino acid moiety for treatment of cholestatic liver disease., 28 (10): [PMID:29650287] [10.1016/j.bmcl.2018.04.002] |
Source
Source(1):