ID: ALA574076
Chembl Id: CHEMBL574076
PubChem CID: 45481632
Max Phase: Preclinical
Molecular Formula: C8H13N2O7P
Molecular Weight: 280.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCOP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C8H13N2O7P/c11-7-2-3-10(8(12)9-7)6-16-4-1-5-17-18(13,14)15/h2-3H,1,4-6H2,(H,9,11,12)(H2,13,14,15)
Standard InChI Key: DEVQYDPJVBYSLJ-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: 280.17 | Molecular Weight (Monoisotopic): 280.0460 | AlogP: -0.99 | #Rotatable Bonds: 7 |
| 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: 1.73 | CX Basic pKa: ┄ | CX LogP: -1.32 | CX LogD: -4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: 0.07 |
| 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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