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ID: ALA2261786
Max Phase: Preclinical
Molecular Formula: C9H13N7
Molecular Weight: 219.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC/C=C\Cn1cnc2c(N)nc(N)nc21
Standard InChI: InChI=1S/C9H13N7/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16/h1-2,5H,3-4,10H2,(H4,11,12,14,15)/b2-1-
Standard InChI Key: XBWQGQWWDALCAG-UPHRSURJSA-N
Associated Targets(Human)
WI-38 2654 Activities
SW-620 52400 Activities
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MIA PaCa-2 5949 Activities
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MCF7 126967 Activities
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HeLa 62764 Activities
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HepG2 196354 Activities
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CCRF-CEM 65223 Activities
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MOLT-4 49676 Activities
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Associated Targets(non-human)
Influenza B virus 2113 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus (H1N1) 15 Activities
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Respiratory syncytial virus 3434 Activities
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Coxsackievirus B4 2249 Activities
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Vesicular stomatitis virus 4460 Activities
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Punta Toro virus 1491 Activities
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Sindbis virus 1599 Activities
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Reovirus sp. 323 Activities
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Human respirovirus 3 1674 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 1 11089 Activities
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L1210 27553 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
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Mechanisms of Action
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Properties
| Molecular Weight: 219.25 | Molecular Weight (Monoisotopic): 219.1232 | AlogP: -0.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 121.66 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: -0.73 | CX LogD: -2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: -0.52 |
References
| 1. Wittine K, Benci K, Kraljevic Pavelic S, Pavelic K, Bratulic S, Hock K, Balzarini J, Mintas M. (2011) Synthesis, cytostatic and anti-viral activity evaluation of the novel acyclic nucleoside analogues containing a sterically constrained (Z)-4-amino-2-butenyl moiety, 20 (3): [10.1007/s00044-010-9318-1] |
Source
Source(1):