| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3704773
Max Phase: Preclinical
Molecular Formula: C38H46N4O7S
Molecular Weight: 702.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(NCC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)O)c1
Standard InChI: InChI=1S/C38H46N4O7S/c1-25(28-15-10-7-11-16-28)40-37(45)30-20-31(22-32(21-30)42(3)50(5,47)48)38(46)41-34(19-27-13-8-6-9-14-27)35(44)24-39-36(26(2)43)29-17-12-18-33(23-29)49-4/h6-18,20-23,25-26,34-36,39,43-44H,19,24H2,1-5H3,(H,40,45)(H,41,46)
Standard InChI Key: ZVIRRZKUIQYJIP-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: 702.87 | Molecular Weight (Monoisotopic): 702.3087 | AlogP: 4.00 | #Rotatable Bonds: 16 |
| Polar Surface Area: 157.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 8.38 | CX LogP: 3.29 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.12 | Np Likeness Score: -0.57 |
References
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source
Source(1):