| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610656
Max Phase: Preclinical
Molecular Formula: C12H13N5O5
Molecular Weight: 307.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2cnc3c(O)n4ccnc4nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9(17)15-12-13-1-2-16(12)10(6)21/h1-2,4-5,7-8,11,18-21H,3H2/t5-,7-,8-,11?/m1/s1
Standard InChI Key: XDYDCPMXJSLDSX-YNJARDAQSA-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: 307.27 | Molecular Weight (Monoisotopic): 307.0917 | AlogP: -1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 138.16 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 3.18 | CX LogP: -2.31 | CX LogD: -2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: 0.47 |
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):