| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA80150
Max Phase: Preclinical
Molecular Formula: C12H15N5O4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn2c(O)c3ncn(COC(CO)CO)c3nc2n1
Standard InChI: InChI=1S/C12H15N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,5,8,18-20H,3-4,6H2,1H3
Standard InChI Key: GAGUOPXNEPZQHH-UHFFFAOYSA-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: 293.28 | Molecular Weight (Monoisotopic): 293.1124 | AlogP: -0.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.11 | CX LogP: -1.66 | CX LogD: -1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.34 |
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):