ID: ALA575649
Chembl Id: CHEMBL575649
Cas Number: 107718-74-1
PubChem CID: 451387
Max Phase: Preclinical
Molecular Formula: C7H13N2O13P3
Molecular Weight: 426.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C7H13N2O13P3/c10-6-1-2-9(7(11)8-6)5-19-3-4-20-24(15,16)22-25(17,18)21-23(12,13)14/h1-2H,3-5H2,(H,15,16)(H,17,18)(H,8,10,11)(H2,12,13,14)
Standard InChI Key: JUBHTBGOUQPPKQ-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: 426.10 | Molecular Weight (Monoisotopic): 425.9630 | AlogP: -1.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 223.91 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -2.23 | CX LogD: -9.64 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.22 | Np Likeness Score: 0.49 |
| 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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