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ID: ALA116926
Max Phase: Preclinical
Molecular Formula: C14H14N3O6P
Molecular Weight: 351.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
Standard InChI: InChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,20,21,22)/b17-16+
Standard InChI Key: OPQKSSZBDGGYLV-WUKNDPDISA-N
Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
P2X purinoceptor 2 106 Activities
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P2X purinoceptor 3 632 Activities
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P2Y purinoceptor 1 470 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: 351.26 | Molecular Weight (Monoisotopic): 351.0620 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.67 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.57 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: 0.21 |
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):