ID: ALA582936
Chembl Id: CHEMBL582936
PubChem CID: 45481633
Max Phase: Preclinical
Molecular Formula: C7H13N2O11P3
Molecular Weight: 394.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(CCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C7H13N2O11P3/c10-6-2-4-9(7(11)8-6)3-1-5-21(12,13)19-23(17,18)20-22(14,15)16/h2,4H,1,3,5H2,(H,12,13)(H,17,18)(H,8,10,11)(H2,14,15,16)
Standard InChI Key: FVEMQEVDUBYADN-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: 394.11 | Molecular Weight (Monoisotopic): 393.9732 | AlogP: -0.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 205.45 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.08 | CX Basic pKa: ┄ | CX LogP: -2.12 | CX LogD: -9.32 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: 0.17 |
| 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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