| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175702
Max Phase: Preclinical
Molecular Formula: C24H30N2O5
Molecular Weight: 426.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)Cc1ccccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H30N2O5/c1-16(25-21(28)15-18-12-8-9-13-20(18)27)22(29)26-19(23(30)31-24(2,3)4)14-17-10-6-5-7-11-17/h5-13,16,19,27H,14-15H2,1-4H3,(H,25,28)(H,26,29)/t16-,19-/m0/s1
Standard InChI Key: OFSPRPULKDVGOH-LPHOPBHVSA-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: 426.51 | Molecular Weight (Monoisotopic): 426.2155 | AlogP: 2.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.25 |
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):