| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704771
Max Phase: Preclinical
Molecular Formula: C36H48IN5O7S
Molecular Weight: 821.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(I)cc2)cc(N(C)S(C)(=O)=O)c1)C(C)O
Standard InChI: InChI=1S/C36H48IN5O7S/c1-22(2)20-39-36(47)33(24(4)43)38-21-32(44)31(16-25-10-8-7-9-11-25)41-35(46)28-17-27(18-30(19-28)42(5)50(6,48)49)34(45)40-23(3)26-12-14-29(37)15-13-26/h7-15,17-19,22-24,31-33,38,43-44H,16,20-21H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)
Standard InChI Key: ZJLZPMIAUGHSSO-UHFFFAOYSA-N
Associated Targets(Human)
Beta secretase 2 1716 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: 821.78 | Molecular Weight (Monoisotopic): 821.2319 | AlogP: 2.99 | #Rotatable Bonds: 17 |
| Polar Surface Area: 177.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 7.98 | CX LogP: 2.94 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.11 | Np Likeness Score: -0.70 |
References
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source
Source(1):