| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756001
Max Phase: Preclinical
Molecular Formula: C18H18O9S
Molecular Weight: 410.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c(O)c2c(c1O)C(=O)C1=C(S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O1)C2=O
Standard InChI: InChI=1S/C18H18O9S/c1-4-5(2)10(21)8-7(9(4)20)12(23)15-17(13(8)24)28-18-16(27-15)14(25)11(22)6(3-19)26-18/h6,11,14,16,18-22,25H,3H2,1-2H3/t6-,11-,14+,16-,18+/m0/s1
Standard InChI Key: FQNDQZNYGKQGFY-JERVJHNASA-N
Associated Targets(non-human)
N2a 708 Activities
P2X purinoceptor 7 169 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: 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: 410.40 | Molecular Weight (Monoisotopic): 410.0672 | AlogP: -0.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 153.75 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 1.31 |
References
| 1. Pislyagin E,Kozlovskiy S,Menchinskaya E,Chingizova E,Likhatskaya G,Gorpenchenko T,Sabutski Y,Polonik S,Aminin D. (2021) Synthetic 1,4-Naphthoquinones inhibit P2X7 receptors in murine neuroblastoma cells., 31 [PMID:33401207] [10.1016/j.bmc.2020.115975] |
Source
Source(1):