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ID: ALA3144082
Max Phase: Preclinical
Molecular Formula: C11H17N5O4
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C=NC(N)=C2NNC([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=C21
Standard InChI: InChI=1S/C11H17N5O4/c1-16-3-13-11(12)6-7(16)5(14-15-6)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,14-15,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1
Standard InChI Key: ZDIHZRPSIQPDII-LFAOKBQASA-N
Associated Targets(non-human)
Human respirovirus 3 1674 Activities
Human rhinovirus 1A 153 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human adenovirus 2 239 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: 283.29 | Molecular Weight (Monoisotopic): 283.1281 | AlogP: -3.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 135.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 8.40 | CX LogP: -4.46 | CX LogD: -5.49 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.31 | Np Likeness Score: 1.18 |
References
| 1. Ghose AK, Crippen GM, Revankar GR, McKernan PA, Smee DF, Robins RK.. (1989) Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure., 32 (4): [PMID:2539476] [10.1021/jm00124a005] |
Source
Source(1):