| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1790471
Max Phase: Preclinical
Molecular Formula: C33H57F2N5O9
Molecular Weight: 705.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)OC
Standard InChI: InChI=1S/C33H57F2N5O9/c1-14-18(7)23(37-27(43)22(17(5)6)40-31(47)49-32(10,11)12)28(44)36-20(9)25(41)33(34,35)30(46)39-21(16(3)4)26(42)38-24(19(8)15-2)29(45)48-13/h16-24H,14-15H2,1-13H3,(H,36,44)(H,37,43)(H,38,42)(H,39,46)(H,40,47)/t18-,19+,20-,21-,22-,23-,24-/m0/s1
Standard InChI Key: BZPZKKSYPNZRTG-IWMXCVPLSA-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: 705.84 | Molecular Weight (Monoisotopic): 705.4124 | AlogP: 2.62 | #Rotatable Bonds: 18 |
| Polar Surface Area: 198.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.33 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: -0.23 |
References
| 1. Wolfe MS.. (2001) Secretase targets for Alzheimer's disease: identification and therapeutic potential., 44 (13): [PMID:11405641] [10.1021/jm0004897] |
Source
Source(1):