| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4087247
Max Phase: Preclinical
Molecular Formula: C28H21N2NaO5S2
Molecular Weight: 530.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(C)c1.[Na+]
Standard InChI: InChI=1S/C28H22N2O5S2.Na/c1-15-7-12-22(16(2)13-15)36-18-10-8-17(9-11-18)30-21-14-23(37(33,34)35)26(29)25-24(21)27(31)19-5-3-4-6-20(19)28(25)32;/h3-14,30H,29H2,1-2H3,(H,33,34,35);/q;+1/p-1
Standard InChI Key: VKKGSBFVNWDGQZ-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: 530.63 | Molecular Weight (Monoisotopic): 530.0970 | AlogP: 5.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.56 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.98 | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: -0.72 |
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):