ID: ALA584184
Chembl Id: CHEMBL584184
PubChem CID: 45481635
Max Phase: Preclinical
Molecular Formula: C9H17N2O11P3
Molecular Weight: 422.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(CCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C9H17N2O11P3/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-23(14,15)21-25(19,20)22-24(16,17)18/h4,6H,1-3,5,7H2,(H,14,15)(H,19,20)(H,10,12,13)(H2,16,17,18)
Standard InChI Key: KIDOXWQUUCRMFM-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: 422.16 | Molecular Weight (Monoisotopic): 422.0045 | AlogP: 0.12 | #Rotatable Bonds: 10 |
| 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: -1.22 | CX LogD: -8.42 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.25 | Np Likeness Score: 0.15 |
| 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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