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ID: ALA3291157
Max Phase: Preclinical
Molecular Formula: C17H15F3N4O5
Molecular Weight: 412.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1nc(-c1ccc(C(F)(F)F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H15F3N4O5/c18-17(19,20)8-3-1-7(2-4-8)13-23-10-14(21-6-22-15(10)28)24(13)16-12(27)11(26)9(5-25)29-16/h1-4,6,9,11-12,16,25-27H,5H2,(H,21,22,28)/t9-,11-,12-,16-/m1/s1
Standard InChI Key: NVTBQBQKIWCTKD-UBEDBUPSSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HEL 6614 Activities
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HeLa 62764 Activities
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Purine nucleoside phosphorylase 774 Activities
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Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Respiratory syncytial virus 3434 Activities
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Vesicular stomatitis virus 4460 Activities
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Coxsackievirus B4 2249 Activities
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Human respirovirus 3 1674 Activities
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Influenza A virus 11224 Activities
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Influenza A virus H3N2 588 Activities
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Sindbis virus 1599 Activities
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Punta Toro virus 1491 Activities
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Influenza B virus 2113 Activities
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Vero 26788 Activities
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MDCK 10148 Activities
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Plasmodium falciparum 966862 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: 412.32 | Molecular Weight (Monoisotopic): 412.0995 | AlogP: 0.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: | CX LogP: 0.42 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.01 |
References
| 1. Gigante A, Priego EM, Sánchez-Carrasco P, Ruiz-Pérez LM, Vande Voorde J, Camarasa MJ, Balzarini J, González-Pacanowska D, Pérez-Pérez MJ.. (2014) Microwave-assisted synthesis of C-8 aryl and heteroaryl inosines and determination of their inhibitory activities against Plasmodium falciparum purine nucleoside phosphorylase., 82 [PMID:24929343] [10.1016/j.ejmech.2014.05.073] |
Source
Source(1):