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ID: ALA307859
Max Phase: Preclinical
Molecular Formula: C11H13N5O4
Molecular Weight: 279.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(CO)OCn1cnc2c(O)n3ccnc3nc21
Standard InChI: InChI=1S/C11H13N5O4/c17-3-7(4-18)20-6-15-5-13-8-9(15)14-11-12-1-2-16(11)10(8)19/h1-2,5,7,17-19H,3-4,6H2
Standard InChI Key: LALVOXSZIAXMQY-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: 279.26 | Molecular Weight (Monoisotopic): 279.0968 | AlogP: -0.89 | #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: 11.57 | CX Basic pKa: 3.19 | CX LogP: -1.79 | CX LogD: -1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -0.40 |
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):