ID: ALA141123
Chembl Id: CHEMBL141123
PubChem CID: 44360676
Max Phase: Preclinical
Molecular Formula: C11H17N2O13P3
Molecular Weight: 478.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C11H17N2O13P3/c1-6-3-9(13-4-7(2)10(14)12-11(13)15)24-8(6)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h4,8-9H,1,3,5H2,2H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)
Standard InChI Key: WJMWBNQQFOKZQT-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: 478.18 | Molecular Weight (Monoisotopic): 477.9943 | AlogP: 0.03 | #Rotatable Bonds: 8 |
| 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: -1.28 | CX LogD: -8.69 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 0.97 |
| 1. Fedorov II, Kazmina EM, Novicov NA, Gurskaya GV, Bochkarev AV, Jasko MV, Victorova LS, Kukhanova MK, Balzarini J, De Clercq E.. (1992) 3'-C-branched 2'-deoxy-5-methyluridines: synthesis, enzyme inhibition, and antiviral properties., 35 (24): [PMID:1281882] [10.1021/jm00102a009] |
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