ID: ALA573824
Chembl Id: CHEMBL573824
PubChem CID: 45481781
Max Phase: Preclinical
Molecular Formula: C6H11N2O12P3
Molecular Weight: 396.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C6H11N2O12P3/c9-5-1-2-8(6(10)7-5)3-4-18-22(14,15)20-23(16,17)19-21(11,12)13/h1-2H,3-4H2,(H,14,15)(H,16,17)(H,7,9,10)(H2,11,12,13)
Standard InChI Key: GLJLLLLDJHKXDS-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: 396.08 | Molecular Weight (Monoisotopic): 395.9525 | AlogP: -1.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 214.68 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -2.29 | CX LogD: -9.70 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: 0.41 |
| 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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