ID: ALA575653
Chembl Id: CHEMBL575653
PubChem CID: 45481793
Max Phase: Preclinical
Molecular Formula: C8H15N2O13P3
Molecular Weight: 440.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C8H15N2O13P3/c11-7-2-3-10(8(12)9-7)6-20-4-1-5-21-25(16,17)23-26(18,19)22-24(13,14)15/h2-3H,1,4-6H2,(H,16,17)(H,18,19)(H,9,11,12)(H2,13,14,15)
Standard InChI Key: RKJOHCSAWASLPC-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: 440.13 | Molecular Weight (Monoisotopic): 439.9787 | AlogP: -0.76 | #Rotatable Bonds: 11 |
| 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: -2.17 | CX LogD: -9.58 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: 0.50 |
| 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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