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ID: ALA307860
Max Phase: Preclinical
Molecular Formula: C10H11N5O3
Molecular Weight: 249.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCOCn1cnc2c(O)n3ccnc3nc21
Standard InChI: InChI=1S/C10H11N5O3/c16-3-4-18-6-14-5-12-7-8(14)13-10-11-1-2-15(10)9(7)17/h1-2,5,16-17H,3-4,6H2
Standard InChI Key: KZOKJEZZKNABNK-UHFFFAOYSA-N
Associated Targets(Human)
HEL 6614 Activities
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 249.23 | Molecular Weight (Monoisotopic): 249.0862 | AlogP: -0.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 3.19 | CX LogP: -1.16 | CX LogD: -1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -0.91 |
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] |
| 2. Golankiewicz B, Ostrowski T, Goslinski T, Januszczyk P, Zeidler J, Baranowski D, de Clercq E.. (2001) Fluorescent tricyclic analogues of acyclovir and ganciclovir. A structure-antiviral activity study., 44 (24): [PMID:11708929] [10.1021/jm010922s] |
Source
Source(1):