| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA178538
Max Phase: Preclinical
Molecular Formula: C33H31F2N3O3
Molecular Weight: 555.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H31F2N3O3/c1-22(36-30(39)20-24-17-27(34)21-28(35)18-24)32(40)37-29(19-23-11-5-2-6-12-23)33(41)38-31(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-18,21-22,29,31H,19-20H2,1H3,(H,36,39)(H,37,40)(H,38,41)/t22-,29-/m0/s1
Standard InChI Key: DRDMMBCHWJIJRD-ZTOMLWHTSA-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: 555.63 | Molecular Weight (Monoisotopic): 555.2333 | AlogP: 4.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.87 | CX Basic pKa: | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.76 |
References
| 1. Kan T, Tominari Y, Rikimaru K, Morohashi Y, Natsugari H, Tomita T, Iwatsubo T, Fukuyama T.. (2004) Parallel synthesis of DAPT derivatives and their gamma-secretase-inhibitory activity., 14 (8): [PMID:15050642] [10.1016/j.bmcl.2004.01.067] |
Source
Source(1):