| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1790957
Max Phase: Preclinical
Molecular Formula: C31H44N4O7
Molecular Weight: 584.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)[C@H](C)O
Standard InChI: InChI=1S/C31H44N4O7/c1-19(28(39)35-26(20(2)36)27(32)38)33-29(40)23(16-21-12-8-6-9-13-21)18-25(37)24(17-22-14-10-7-11-15-22)34-30(41)42-31(3,4)5/h6-15,19-20,23-26,36-37H,16-18H2,1-5H3,(H2,32,38)(H,33,40)(H,34,41)(H,35,39)/t19-,20-,23+,24-,25+,26-/m0/s1
Standard InChI Key: ASPDKCJMKQCDAW-PZCJIBGESA-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: 584.71 | Molecular Weight (Monoisotopic): 584.3210 | AlogP: 1.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 180.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: 0.10 |
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):