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ID: ALA2261783
Max Phase: Preclinical
Molecular Formula: C8H12N4O
Molecular Weight: 180.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC/C=C\Cn1ccc(N)nc1=O
Standard InChI: InChI=1S/C8H12N4O/c9-4-1-2-5-12-6-3-7(10)11-8(12)13/h1-3,6H,4-5,9H2,(H2,10,11,13)/b2-1-
Standard InChI Key: IMZOZNSCWYZBQA-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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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Human immunodeficiency virus 2 5592 Activities
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Human immunodeficiency virus 1 70413 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: 180.21 | Molecular Weight (Monoisotopic): 180.1011 | AlogP: -0.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.93 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: -1.28 | CX LogD: -3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.60 | Np Likeness Score: -0.21 |
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):