ID: ALA605786
Chembl Id: CHEMBL605786
PubChem CID: 10577679
Max Phase: Preclinical
Molecular Formula: C11H19N2O15P3
Molecular Weight: 512.19
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-Et-UTP | CHEMBL605786|5-Et-UTP|SCHEMBL15065276
Canonical SMILES: CCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H19N2O15P3/c1-2-5-3-13(11(17)12-9(5)16)10-8(15)7(14)6(26-10)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8,10,14-15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
Standard InChI Key: OUVPELULKJELEV-FDDDBJFASA-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: 512.19 | Molecular Weight (Monoisotopic): 511.9998 | AlogP: -1.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 264.37 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -2.54 | CX LogD: -9.95 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.18 | Np Likeness Score: 1.12 |
| 1. Ginsburg-Shmuel T, Haas M, Schumann M, Reiser G, Kalid O, Stern N, Fischer B.. (2010) 5-OMe-UDP is a potent and selective P2Y(6)-receptor agonist., 53 (4): [PMID:20095577] [10.1021/jm901450d] |
Source(1):
