| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458974
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N5O
Molecular Weight: 390.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCNCC3)nc21
Standard InChI: InChI=1S/C18H17Cl2N5O/c1-24-16-11(10-22-18(23-16)25-7-5-21-6-8-25)9-12(17(24)26)15-13(19)3-2-4-14(15)20/h2-4,9-10,21H,5-8H2,1H3
Standard InChI Key: NIGHBORAEFSARV-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-secretase 1 137 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 390.27 | Molecular Weight (Monoisotopic): 389.0810 | AlogP: 2.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 3.26 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.07 |
References
| 1. Sinha A, Gindinova K, Mui E, Netzer WJ, Sinha SC.. (2019) Development of Kinase Inactive PD173955 Analogues for Reducing Production of Aβ Peptides., 10 (10): [PMID:31620229] [10.1021/acsmedchemlett.9b00213] |
Source
Source(1):