| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170012
Max Phase: Preclinical
Molecular Formula: C16H15N3O2
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/CCn2ccc3cccnc32)c(O)c1
Standard InChI: InChI=1S/C16H15N3O2/c20-14-4-3-13(15(21)10-14)11-17-7-9-19-8-5-12-2-1-6-18-16(12)19/h1-6,8,10-11,20-21H,7,9H2/b17-11+
Standard InChI Key: WEURXPCNVXYFTR-GZTJUZNOSA-N
Associated Targets(Human)
BACE1 Tchem Beta-secretase 1 (15641 Activities)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Tetrahymena thermophila (42 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 281.31 | Molecular Weight (Monoisotopic): 281.1164 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 5.96 | CX LogP: 2.59 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.48 |
References
| 1. Martínez A, Zahran M, Gomez M, Cooper C, Guevara J, Ekengard E, Nordlander E, Alcendor R, Hambleton S.. (2018) Novel multi-target compounds in the quest for new chemotherapies against Alzheimer's disease: An experimental and theoretical study., 26 (17): [PMID:30181028] [10.1016/j.bmc.2018.08.019] |
Source
Source(1):