ID: ALA3686493
Chembl Id: CHEMBL3686493
PubChem CID: 122197000
Max Phase: Preclinical
Molecular Formula: C11H16N3O15P3
Molecular Weight: 523.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(O)[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@]1(C#N)n1ccc(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H16N3O15P3/c1-10(18)8(16)6(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(10,5-12)14-3-2-7(15)13-9(14)17/h2-3,6,8,16,18H,4H2,1H3,(H,22,23)(H,24,25)(H,13,15,17)(H2,19,20,21)/t6-,8-,10-,11-/m0/s1
Standard InChI Key: GTHRLZPGJDGRFE-SEZOGAINSA-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: 523.18 | Molecular Weight (Monoisotopic): 522.9794 | AlogP: -2.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 288.16 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -3.03 | CX LogD: -10.44 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: 1.02 |
| 1. (2014) 1‚Ä=-substituted pyrimidine N-nucleoside analogs for antiviral treatment, |
Source(1):
