| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA337242
Max Phase: Preclinical
Molecular Formula: C39H52N4O5
Molecular Weight: 656.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)C(CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C39H52N4O5/c1-27(2)23-34(37(46)42-33(35(40)44)26-30-19-13-8-14-20-30)43-36(45)31(24-28-15-9-6-10-16-28)21-22-32(25-29-17-11-7-12-18-29)41-38(47)48-39(3,4)5/h6-20,27,31-34H,21-26H2,1-5H3,(H2,40,44)(H,41,47)(H,42,46)(H,43,45)/t31?,32-,33+,34+/m1/s1
Standard InChI Key: WFFAWHBSEYCHRG-OYKWTTPJSA-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: 656.87 | Molecular Weight (Monoisotopic): 656.3938 | AlogP: 5.51 | #Rotatable Bonds: 17 |
| Polar Surface Area: 139.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.38 | CX Basic pKa: | CX LogP: 6.54 | CX LogD: 6.54 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.15 | Np Likeness Score: -0.13 |
References
| 1. Nadin A, Owens AP, Castro JL, Harrison T, Shearman MS.. (2003) Synthesis and gamma-secretase activity of APP substrate-based hydroxyethylene dipeptide isosteres., 13 (1): [PMID:12467612] [10.1016/s0960-894x(02)00840-5] |
Source
Source(1):