| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA179646
Max Phase: Preclinical
Molecular Formula: C24H29BrN2O4
Molecular Weight: 489.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H29BrN2O4/c1-16(26-21(28)15-18-10-12-19(25)13-11-18)22(29)27-20(23(30)31-24(2,3)4)14-17-8-6-5-7-9-17/h5-13,16,20H,14-15H2,1-4H3,(H,26,28)(H,27,29)/t16-,20-/m0/s1
Standard InChI Key: KOEVWKMMAOCHDS-JXFKEZNVSA-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: 489.41 | Molecular Weight (Monoisotopic): 488.1311 | AlogP: 3.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.57 |
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):