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ID: ALA3116039
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N5
Molecular Weight: 348.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(NCCCNc3ccnc(Cl)n3)ccnc2c1
Standard InChI: InChI=1S/C16H15Cl2N5/c17-11-2-3-12-13(4-8-20-14(12)10-11)19-6-1-7-21-15-5-9-22-16(18)23-15/h2-5,8-10H,1,6-7H2,(H,19,20)(H,21,22,23)
Standard InChI Key: HVNBVLJCWPBWFV-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
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Properties
| Molecular Weight: 348.24 | Molecular Weight (Monoisotopic): 347.0705 | AlogP: 4.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 3.12 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.29 |
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):