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ID: ALA1306213
Max Phase: Preclinical
Molecular Formula: C14H8N2OS2
Molecular Weight: 284.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1O
Standard InChI: InChI=1S/C14H8N2OS2/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)
Standard InChI Key: PZUIIRHHOWQYKG-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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HepG2 196354 Activities
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HCT-116 91556 Activities
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MCF7 126967 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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West Nile virus 623 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 1 11089 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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SARS-CoV 424 Activities
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Hepatitis B virus 7925 Activities
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Hepatitis C virus 23859 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: 284.37 | Molecular Weight (Monoisotopic): 284.0078 | AlogP: 4.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. Abou-Elkhair RA, Moustafa AH, Haikal AZ, Ibraheem AM.. (2014) Synthesis and biological evaluation of 2-oxonicotinonitriles and 2-oxonicotinonitrile based nucleoside analogues., 74 [PMID:24486419] [10.1016/j.ejmech.2013.12.055] |
| 3. Abouzid KAM, Al-Ansary GH, El-Naggar AM.. (2017) Eco-friendly synthesis of novel cyanopyridine derivatives and their anticancer and PIM-1 kinase inhibitory activities., 134 [PMID:28431341] [10.1016/j.ejmech.2017.04.024] |
Source
Source(2):