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ID: ALA4796099
Max Phase: Preclinical
Molecular Formula: C21H17FN4O2S
Molecular Weight: 408.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)CS/C1=N\NC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
Standard InChI: InChI=1S/C21H17FN4O2S/c1-2-10-26-17(27)12-29-21(26)25-24-20(28)19-18(13-6-4-3-5-7-13)15-11-14(22)8-9-16(15)23-19/h2-9,11,23H,1,10,12H2,(H,24,28)/b25-21-
Standard InChI Key: SWSQKCWBBLNKDZ-DAFNUICNSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
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MT4 17854 Activities
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Associated Targets(non-human)
Vesicular stomatitis virus 4460 Activities
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Coxsackievirus B4 2249 Activities
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Respiratory syncytial virus 3434 Activities
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Human respirovirus 3 1674 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 Activities
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Punta Toro virus 1491 Activities
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Vero 26788 Activities
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Vaccinia virus 4609 Activities
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Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus 2 5592 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Feline coronavirus 624 Activities
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Felid alphaherpesvirus 1 460 Activities
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MDCK 10148 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 408.46 | Molecular Weight (Monoisotopic): 408.1056 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.45 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.37 |
References
| 1. Cihan-Üstündağ G,Gürsoy E,Naesens L,Ulusoy-Güzeldemirci N,Çapan G. (2016) Synthesis and antiviral properties of novel indole-based thiosemicarbazides and 4-thiazolidinones., 24 (2.0): [PMID:26707844] [10.1016/j.bmc.2015.12.008] |
Source
Source(1):