| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604650
Max Phase: Preclinical
Molecular Formula: C10H12FN5O4
Molecular Weight: 285.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@](F)(CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H12FN5O4/c11-10(1-17)6(19)5(18)9(20-10)16-3-15-4-7(12)13-2-14-8(4)16/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t5-,6+,9?,10-/m1/s1
Standard InChI Key: OHTNWXWYIDVBLZ-MNXVAAOTSA-N
Associated Targets(non-human)
Adenosylhomocysteinase 70 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 285.24 | Molecular Weight (Monoisotopic): 285.0873 | AlogP: -1.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 4.92 | CX LogP: -1.52 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.64 |
References
| 1. Guillerm D, Muzard M, Allart B, Guillerm G. (1995) Synthesis of 4-fluoroadenosine as an inhibitor of S-adenosyl-L-homocysteine hydrolase, 5 (14): [10.1016/0960-894X(95)00256-S] |
Source
Source(1):