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ID: ALA3116046
Max Phase: Preclinical
Molecular Formula: C20H23ClN6O
Molecular Weight: 398.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(NCCCNc3ccnc(N4CCOCC4)n3)ccnc2c1
Standard InChI: InChI=1S/C20H23ClN6O/c21-15-2-3-16-17(4-8-23-18(16)14-15)22-6-1-7-24-19-5-9-25-20(26-19)27-10-12-28-13-11-27/h2-5,8-9,14H,1,6-7,10-13H2,(H,22,23)(H,24,25,26)
Standard InChI Key: YBLLIORPSKPIEX-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Felid alphaherpesvirus 1 460 Activities
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Feline coronavirus 624 Activities
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Human alphaherpesvirus 3 4092 Activities
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Human betaherpesvirus 5 5122 Activities
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Respiratory syncytial virus 3434 Activities
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Coxsackievirus B4 2249 Activities
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Vesicular stomatitis virus 4460 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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Punta Toro virus 1491 Activities
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Sindbis virus 1599 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Human respirovirus 3 1674 Activities
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Human alphaherpesvirus 1 11089 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 2 4932 Activities
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Plasmodium falciparum 966862 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.90 | Molecular Weight (Monoisotopic): 398.1622 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.48 | CX LogP: 2.78 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.74 |
References
| 1. Singh K, Kaur H, Smith P, de Kock C, Chibale K, Balzarini J.. (2014) Quinoline-pyrimidine hybrids: synthesis, antiplasmodial activity, SAR, and mode of action studies., 57 (2): [PMID:24354322] [10.1021/jm4014778] |
| 2. Singh K, Kaur T. (2016) Pyrimidine-based antimalarials: design strategies and antiplasmodial effects, 7 (5): [10.1039/C6MD00084C] |
| 3. Chopra R, Chibale K, Singh K.. (2018) Pyrimidine-chloroquinoline hybrids: Synthesis and antiplasmodial activity., 148 [PMID:29454189] [10.1016/j.ejmech.2018.02.021] |
Source
Source(1):