| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4090874
Max Phase: Preclinical
Molecular Formula: C26H18N3NaO5S2
Molecular Weight: 517.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(SCc3cccnc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C26H19N3O5S2.Na/c27-24-21(36(32,33)34)12-20(22-23(24)26(31)19-6-2-1-5-18(19)25(22)30)29-16-7-9-17(10-8-16)35-14-15-4-3-11-28-13-15;/h1-13,29H,14,27H2,(H,32,33,34);/q;+1/p-1
Standard InChI Key: XRGCGXRVQRVBHV-UHFFFAOYSA-M
Associated Targets(Human)
Pyrimidinergic receptor P2Y4 598 Activities
Purinergic receptor P2Y1 1327 Activities
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Purinergic receptor P2Y2 1109 Activities
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Pyrimidinergic receptor P2Y6 717 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Purinergic receptor P2Y12 2369 Activities
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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 |
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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: 517.59 | Molecular Weight (Monoisotopic): 517.0766 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.45 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.96 | CX Basic pKa: 4.85 | CX LogP: 3.53 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -0.81 |
References
| 1. Rafehi M, Malik EM, Neumann A, Abdelrahman A, Hanck T, Namasivayam V, Müller CE, Baqi Y.. (2017) Development of Potent and Selective Antagonists for the UTP-Activated P2Y4 Receptor., 60 (7): [PMID:28306255] [10.1021/acs.jmedchem.7b00030] |
Source
Source(1):