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ID: ALA3116040
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N5
Molecular Weight: 418.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(NCCCCCCCCNc3ccnc(Cl)n3)ccnc2c1
Standard InChI: InChI=1S/C21H25Cl2N5/c22-16-7-8-17-18(9-13-25-19(17)15-16)24-11-5-3-1-2-4-6-12-26-20-10-14-27-21(23)28-20/h7-10,13-15H,1-6,11-12H2,(H,24,25)(H,26,27,28)
Standard InChI Key: LMHKFNNZWWYMMF-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: 418.37 | Molecular Weight (Monoisotopic): 417.1487 | AlogP: 6.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 5.42 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -1.01 |
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. 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):