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ID: ALA4779683
Max Phase: Preclinical
Molecular Formula: C25H19FN4O2S
Molecular Weight: 458.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C1\SCC(=O)N1Cc1ccccc1)c1[nH]c2ccc(F)cc2c1-c1ccccc1
Standard InChI: InChI=1S/C25H19FN4O2S/c26-18-11-12-20-19(13-18)22(17-9-5-2-6-10-17)23(27-20)24(32)28-29-25-30(21(31)15-33-25)14-16-7-3-1-4-8-16/h1-13,27H,14-15H2,(H,28,32)/b29-25-
Standard InChI Key: NCILNKOGOZWADR-GNVQSUKOSA-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: 458.52 | Molecular Weight (Monoisotopic): 458.1213 | AlogP: 4.75 | #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: 7.44 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.31 |
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):