| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1672102
Max Phase: Preclinical
Molecular Formula: C21H13N2NaO8S
Molecular Weight: 454.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)c(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C21H14N2O8S.Na/c22-18-15(32(29,30)31)8-13(23-9-5-6-14(24)12(7-9)21(27)28)16-17(18)20(26)11-4-2-1-3-10(11)19(16)25;/h1-8,23-24H,22H2,(H,27,28)(H,29,30,31);/q;+1/p-1
Standard InChI Key: MCKJYYAMHDVPNB-UHFFFAOYSA-M
Associated Targets(non-human)
P2X purinoceptor 2 106 Activities
P2X purinoceptor 4 106 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: 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: 454.42 | Molecular Weight (Monoisotopic): 454.0471 | AlogP: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 184.09 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.18 | CX Basic pKa: 0.74 | CX LogP: 3.10 | CX LogD: -1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: -0.20 |
References
| 1. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE.. (2011) Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor., 54 (3): [PMID:21207957] [10.1021/jm1012193] |
Source
Source(1):