| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4213201
Max Phase: Preclinical
Molecular Formula: C20H17N3O5S
Molecular Weight: 411.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1
Standard InChI: InChI=1S/C20H17N3O5S/c1-25-12-7-8-15(26-2)14(10-12)21-20-23-22-18(29-20)13-9-11-5-4-6-16(27-3)17(11)28-19(13)24/h4-10H,1-3H3,(H,21,23)
Standard InChI Key: WWMNQUUPESIFRG-UHFFFAOYSA-N
Associated Targets(non-human)
Major prion protein 73 Activities
ScN2a 522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 411.44 | Molecular Weight (Monoisotopic): 411.0889 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.11 |
References
| 1. Pagadala NS, Bjorndahl TC, Joyce M, Wishart DS, Syed K, Landi A.. (2017) The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells., 25 (20): [PMID:28951092] [10.1016/j.bmc.2017.09.024] |
Source
Source(1):