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ID: ALA2312733
Max Phase: Preclinical
Molecular Formula: C12H16N4O3
Molecular Weight: 264.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(N)c2ncn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c12
Standard InChI: InChI=1S/C12H16N4O3/c1-5-3-14-12(13)8-9(5)16(4-15-8)6-2-7(17)11(19)10(6)18/h3-4,6-7,10-11,17-19H,2H2,1H3,(H2,13,14)/t6-,7+,10+,11-/m1/s1
Standard InChI Key: PGEDSUQDNKQQCR-GJOTXNKNSA-N
Associated Targets(non-human)
Human immunodeficiency virus 2 5592 Activities
Human immunodeficiency virus 1 70413 Activities
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Haemophilus parainfluenzae 65 Activities
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Influenza A virus 11224 Activities
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Feline coronavirus 624 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 1 11089 Activities
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Sindbis virus 1599 Activities
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Coxsackievirus B4 2249 Activities
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Human gammaherpesvirus 4 1538 Activities
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Respiratory syncytial virus 3434 Activities
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unidentified adenovirus 149 Activities
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Enterovirus 1116 Activities
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Cowpox virus 428 Activities
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Yellow fever virus 1530 Activities
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West Nile virus 623 Activities
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Dengue virus 413 Activities
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Tacaribe virus 95 Activities
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Rift Valley fever virus 132 Activities
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Influenza B virus 2113 Activities
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Human alphaherpesvirus 3 4092 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Human respirovirus 3 1674 Activities
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Measles morbillivirus 693 Activities
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Hepatitis B virus 7925 Activities
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Vesicular stomatitis virus 4460 Activities
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Vaccinia virus 4609 Activities
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Cytomegalovirus 1023 Activities
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Punta Toro virus 1491 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: 264.29 | Molecular Weight (Monoisotopic): 264.1222 | AlogP: -0.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 7.36 | CX LogP: -1.40 | CX LogD: -1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: 0.76 |
References
| 1. Liu C, Chen Q, Yang M, Schneller SW.. (2013) C-3 halo and 3-methyl substituted 5'-nor-3-deazaaristeromycins: synthesis and antiviral properties., 21 (1): [PMID:23176752] [10.1016/j.bmc.2012.09.051] |
Source
Source(1):