| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA612170
Max Phase: Preclinical
Molecular Formula: C16H25N5O7
Molecular Weight: 399.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(Cn1c(N)nc2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)OCC
Standard InChI: InChI=1S/C16H25N5O7/c1-3-26-9(27-4-2)5-20-14(25)10-13(19-16(20)17)21(7-18-10)15-12(24)11(23)8(6-22)28-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H2,17,19)/t8-,11-,12-,15?/m1/s1
Standard InChI Key: XLEZLAALCQQYHC-JTWWZTCWSA-N
Associated Targets(Human)
HEL 6614 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: 399.40 | Molecular Weight (Monoisotopic): 399.1754 | AlogP: -1.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.11 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 1.43 | CX LogP: -1.54 | CX LogD: -1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: 0.67 |
References
| 1. Boryski J, Golankiewicz B, De Clercq E.. (1991) Synthesis and antiviral activity of 3-substituted derivatives of 3,9-dihydro-9-oxo-5H-imidazo[1,2-a]purines, tricyclic analogues of acyclovir and ganciclovir., 34 (8): [PMID:1652016] [10.1021/jm00112a010] |
Source
Source(1):