ID: ALA574987
Chembl Id: CHEMBL574987
PubChem CID: 23263379
Max Phase: Preclinical
Molecular Formula: C8H13N2O6P
Molecular Weight: 264.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(CCCCOP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C8H13N2O6P/c11-7-3-5-10(8(12)9-7)4-1-2-6-16-17(13,14)15/h3,5H,1-2,4,6H2,(H,9,11,12)(H2,13,14,15)
Standard InChI Key: GBNJFWXZTAZAOD-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: 264.17 | Molecular Weight (Monoisotopic): 264.0511 | AlogP: -0.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.62 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.81 | CX Basic pKa: ┄ | CX LogP: -0.87 | CX LogD: -3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: -0.20 |
| 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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