| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177969
Max Phase: Preclinical
Molecular Formula: C24H28F2N2O4
Molecular Weight: 446.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H28F2N2O4/c1-15(27-21(29)13-17-10-18(25)14-19(26)11-17)22(30)28-20(23(31)32-24(2,3)4)12-16-8-6-5-7-9-16/h5-11,14-15,20H,12-13H2,1-4H3,(H,27,29)(H,28,30)/t15-,20-/m0/s1
Standard InChI Key: IYDBQCZYZKQGCD-YWZLYKJASA-N
Associated Targets(Human)
Gamma-secretase subunit PEN-2 38 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: 446.49 | Molecular Weight (Monoisotopic): 446.2017 | AlogP: 3.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -0.73 |
References
| 1. Kan T, Tominari Y, Rikimaru K, Morohashi Y, Natsugari H, Tomita T, Iwatsubo T, Fukuyama T.. (2004) Parallel synthesis of DAPT derivatives and their gamma-secretase-inhibitory activity., 14 (8): [PMID:15050642] [10.1016/j.bmcl.2004.01.067] |
Source
Source(1):