| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA334632
Max Phase: Preclinical
Molecular Formula: C35H52N4O6
Molecular Weight: 624.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
Standard InChI: InChI=1S/C35H52N4O6/c1-8-23(4)30(31(36)41)39-33(43)29(22(2)3)38-32(42)26(19-24-15-11-9-12-16-24)21-28(40)27(20-25-17-13-10-14-18-25)37-34(44)45-35(5,6)7/h9-18,22-23,26-30,40H,8,19-21H2,1-7H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t23-,26+,27-,28+,29-,30-/m0/s1
Standard InChI Key: UBSVHRAWRVGJQR-XJDANDCZSA-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: 624.82 | Molecular Weight (Monoisotopic): 624.3887 | AlogP: 3.89 | #Rotatable Bonds: 16 |
| Polar Surface Area: 159.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.32 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: 0.05 |
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):