| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800518
Max Phase: Preclinical
Molecular Formula: C17H18O8S
Molecular Weight: 382.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H18O8S/c1-24-15-10(19)7-4-2-3-5-8(7)11(20)16(15)26-17-14(23)13(22)12(21)9(6-18)25-17/h2-5,9,12-14,17-18,21-23H,6H2,1H3/t9-,12-,13+,14-,17+/m1/s1
Standard InChI Key: QGUHMLUWCXCIGQ-QMHRUXRISA-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: 382.39 | Molecular Weight (Monoisotopic): 382.0722 | AlogP: -0.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: -1.33 | CX LogD: -1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 1.01 |
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):