ID: ALA575202
Chembl Id: CHEMBL575202
PubChem CID: 45481630
Max Phase: Preclinical
Molecular Formula: C7H11N2O7P
Molecular Weight: 266.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCOP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C7H11N2O7P/c10-6-1-2-9(7(11)8-6)5-15-3-4-16-17(12,13)14/h1-2H,3-5H2,(H,8,10,11)(H2,12,13,14)
Standard InChI Key: QQXODIYVVBVZDS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 266.15 | Molecular Weight (Monoisotopic): 266.0304 | AlogP: -1.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.85 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.21 | CX Basic pKa: ┄ | CX LogP: -1.38 | CX LogD: -4.93 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: 0.03 |
| 1. Sauer R, El-Tayeb A, Kaulich M, Müller CE.. (2009) Synthesis of uracil nucleotide analogs with a modified, acyclic ribose moiety as P2Y(2) receptor antagonists., 17 (14): [PMID:19523835] [10.1016/j.bmc.2009.05.062] |
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