| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA331439
Max Phase: Preclinical
Molecular Formula: C14H17N3O9P2
Molecular Weight: 433.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
Standard InChI: InChI=1S/C14H17N3O9P2/c1-9-13(18)11(7-25-27(19,20)21)12(8-26-28(22,23)24)14(15-9)17-16-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3,(H2,19,20,21)(H2,22,23,24)/b17-16+
Standard InChI Key: ZBRSNWWNTFRHJQ-WUKNDPDISA-N
Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
P2Y purinoceptor 1 470 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 |
|---|
Properties
| Molecular Weight: 433.25 | Molecular Weight (Monoisotopic): 433.0440 | AlogP: 2.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 191.36 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.50 | CX Basic pKa: 0.90 | CX LogP: 1.22 | CX LogD: -4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.01 |
References
| 1. Kim YC, Brown SG, Harden TK, Boyer JL, Dubyak G, King BF, Burnstock G, Jacobson KA.. (2001) Structure-activity relationships of pyridoxal phosphate derivatives as potent and selective antagonists of P2X1 receptors., 44 (3): [PMID:11462975] [10.1021/jm9904203] |
Source
Source(1):