| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755502
Max Phase: Preclinical
Molecular Formula: C16H14O7S
Molecular Weight: 350.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C2=C(S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C16H14O7S/c17-5-8-11(20)12(21)14-16(22-8)24-15-10(19)7-4-2-1-3-6(7)9(18)13(15)23-14/h1-4,8,11-12,14,16-17,20-21H,5H2/t8-,11-,12+,14-,16+/m0/s1
Standard InChI Key: VWUYXIYVXWUEKE-CRDBMLMKSA-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: Yes | 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: 350.35 | Molecular Weight (Monoisotopic): 350.0460 | AlogP: -0.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: | CX LogP: -0.81 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 1.05 |
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):