| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1672103
Max Phase: Preclinical
Molecular Formula: C21H16N3NaO5S
Molecular Weight: 423.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N)cccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C21H17N3O5S.Na/c1-10-13(22)7-4-8-14(10)24-15-9-16(30(27,28)29)19(23)18-17(15)20(25)11-5-2-3-6-12(11)21(18)26;/h2-9,24H,22-23H2,1H3,(H,27,28,29);/q;+1/p-1
Standard InChI Key: LTMOSACQMZBZDT-UHFFFAOYSA-M
Associated Targets(Human)
Purinergic receptor P2Y12 2369 Activities
Associated Targets(non-human)
P2X purinoceptor 2 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2X purinoceptor 4 106 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: 423.45 | Molecular Weight (Monoisotopic): 423.0889 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.58 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.90 | CX Basic pKa: 4.17 | CX LogP: 4.12 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.24 |
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] |
| 2. Al-Najjar BO, Saqallah FG, Abbas MA, Al-Hijazeen SZ, Sibai OA.. (2022) P2Y12 antagonists: Approved drugs, potential naturally isolated and synthesised compounds, and related in-silico studies., 227 [PMID:34731765] [10.1016/j.ejmech.2021.113924] |
Source
Source(1):