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ID: ALA4787529
Max Phase: Preclinical
Molecular Formula: C22H21FN4O2S
Molecular Weight: 424.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN1C(=O)CS/C1=N\NC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
Standard InChI: InChI=1S/C22H21FN4O2S/c1-2-3-11-27-18(28)13-30-22(27)26-25-21(29)20-19(14-7-5-4-6-8-14)16-12-15(23)9-10-17(16)24-20/h4-10,12,24H,2-3,11,13H2,1H3,(H,25,29)/b26-22-
Standard InChI Key: MFWFKAPVFDCTTP-ROMGYVFFSA-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: 424.50 | Molecular Weight (Monoisotopic): 424.1369 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| 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: 7.46 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.36 |
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):