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ID: ALA1940452
Max Phase: Preclinical
Molecular Formula: C16H9ClN4O2
Molecular Weight: 324.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2nc3cc4cccnc4c(Cl)c3[nH]2)cc1
Standard InChI: InChI=1S/C16H9ClN4O2/c17-13-14-10(2-1-7-18-14)8-12-15(13)20-16(19-12)9-3-5-11(6-4-9)21(22)23/h1-8H,(H,19,20)
Standard InChI Key: XENAOWOBYWGOSI-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
CCRF-CEM 65223 Activities
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WIL2-NS 170 Activities
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CCRF-SB 186 Activities
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SK-MEL-28 48833 Activities
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MCF7 126967 Activities
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SK-MES-1 413 Activities
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HepG2 196354 Activities
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DU-145 51482 Activities
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MRC5 9203 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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BHK-21 725 Activities
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Yellow fever virus 1530 Activities
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Reovirus sp. 323 Activities
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Vero 26788 Activities
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Coxsackievirus B5 476 Activities
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Poliovirus 1 1274 Activities
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Human orthopneumovirus 392 Activities
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Vesicular stomatitis Indiana virus 190 Activities
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Human alphaherpesvirus 1 11089 Activities
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Hepatitis C virus 23859 Activities
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Human poliovirus 1 strain Sabin 65 Activities
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Bovine viral diarrhea virus 1 1277 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
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Properties
| Molecular Weight: 324.73 | Molecular Weight (Monoisotopic): 324.0414 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 4.93 | CX LogP: 3.99 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -1.38 |
References
| 1. Carta A, Briguglio I, Piras S, Corona P, Boatto G, Nieddu M, Giunchedi P, Marongiu ME, Giliberti G, Iuliano F, Blois S, Ibba C, Busonera B, La Colla P.. (2011) Quinoline tricyclic derivatives. Design, synthesis and evaluation of the antiviral activity of three new classes of RNA-dependent RNA polymerase inhibitors., 19 (23): [PMID:22047799] [10.1016/j.bmc.2011.10.009] |
| 2. Loddo R, Briguglio I, Corona P, Piras S, Loriga M, Paglietti G, Carta A, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P.. (2014) Synthesis and antiviral activity of new phenylimidazopyridines and N-benzylidenequinolinamines derived by molecular simplification of phenylimidazo[4,5-g]quinolines., 84 [PMID:25014745] [10.1016/j.ejmech.2014.07.011] |
| 3. Carta A, Briguglio I, Piras S, Corona P, Ibba R, Laurini E, Fermeglia M, Pricl S, Desideri N, Atzori EM, La Colla P, Collu G, Delogu I, Loddo R.. (2016) A combined in silico/in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems., 117 [PMID:27161176] [10.1016/j.ejmech.2016.03.080] |
Source
Source(1):