| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386878
Max Phase: Preclinical
Molecular Formula: C22H14ClN3O2S2
Molecular Weight: 451.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C22H14ClN3O2S2/c23-14-5-3-4-13(10-14)18-9-8-15(28-18)11-19-21(27)26(22(29)30-19)12-20-24-16-6-1-2-7-17(16)25-20/h1-11H,12H2,(H,24,25)/b19-11-
Standard InChI Key: QDUSTXCTSVDDMU-ODLFYWEKSA-N
Associated Targets(non-human)
N2a 708 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: 451.96 | Molecular Weight (Monoisotopic): 451.0216 | AlogP: 5.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.03 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -2.05 |
References
| 1. Bulic B, Pickhardt M, Mandelkow E.. (2013) Progress and developments in tau aggregation inhibitors for Alzheimer disease., 56 (11): [PMID:23484434] [10.1021/jm3017317] |
Source
Source(1):