| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA324050
Max Phase: Preclinical
Molecular Formula: C8H13NO9P2
Molecular Weight: 329.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc(COP(=O)(O)O)c(COP(=O)(O)O)c1O
Standard InChI: InChI=1S/C8H13NO9P2/c1-5-8(10)7(4-18-20(14,15)16)6(2-9-5)3-17-19(11,12)13/h2,10H,3-4H2,1H3,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: MHWCCIJUTMGDIE-UHFFFAOYSA-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 |
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Properties
| Molecular Weight: 329.14 | Molecular Weight (Monoisotopic): 329.0066 | AlogP: 0.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 166.64 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: 5.53 | CX LogP: -3.47 | CX LogD: -7.43 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.63 |
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):