| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175583
Max Phase: Preclinical
Molecular Formula: C27H27F2N3O3
Molecular Weight: 479.53
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)NCc1ccccc1
Standard InChI: InChI=1S/C27H27F2N3O3/c1-18(31-25(33)15-21-12-22(28)16-23(29)13-21)26(34)32-24(14-19-8-4-2-5-9-19)27(35)30-17-20-10-6-3-7-11-20/h2-13,16,18,24H,14-15,17H2,1H3,(H,30,35)(H,31,33)(H,32,34)/t18-,24-/m0/s1
Standard InChI Key: LGXZCDPKRXUNTK-UUOWRZLLSA-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: 479.53 | Molecular Weight (Monoisotopic): 479.2020 | AlogP: 3.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.88 |
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):