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ID: ALA2261782
Max Phase: Preclinical
Molecular Formula: C9H13ClN6O
Molecular Weight: 220.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC/C=C\Cn1cnc2c(=O)[nH]c(N)nc21
Standard InChI: InChI=1S/C9H12N6O.ClH/c10-3-1-2-4-15-5-12-6-7(15)13-9(11)14-8(6)16;/h1-2,5H,3-4,10H2,(H3,11,13,14,16);1H/b2-1-;
Standard InChI Key: DLSHXGLFKHYSQW-ODZAUARKSA-N
Associated Targets(non-human)
Influenza B virus 2113 Activities
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 2 5592 Activities
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Human immunodeficiency virus 1 70413 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: 220.24 | Molecular Weight (Monoisotopic): 220.1073 | AlogP: -0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.61 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 9.54 | CX LogP: -1.53 | CX LogD: -3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -0.27 |
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):