| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA130037
Max Phase: Preclinical
Molecular Formula: C33H49N5O6
Molecular Weight: 611.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CN)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C33H49N5O6/c1-21(2)16-27(31(42)36-26(29(35)40)18-23-14-10-7-11-15-23)37-30(41)24(20-34)19-28(39)25(17-22-12-8-6-9-13-22)38-32(43)44-33(3,4)5/h6-15,21,24-28,39H,16-20,34H2,1-5H3,(H2,35,40)(H,36,42)(H,37,41)(H,38,43)/t24-,25-,26-,27-,28+/m0/s1
Standard InChI Key: ISKSDTHIFVXGTD-OBBCHVIHSA-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: 611.78 | Molecular Weight (Monoisotopic): 611.3683 | AlogP: 2.19 | #Rotatable Bonds: 16 |
| Polar Surface Area: 185.87 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 8.83 | CX LogP: 2.50 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: 0.09 |
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):