Standard InChI: InChI=1S/C23H29Cl2N5/c24-18-9-10-19-20(11-15-27-21(19)17-18)26-13-7-5-3-1-2-4-6-8-14-28-23-29-16-12-22(25)30-23/h9-12,15-17H,1-8,13-14H2,(H,26,27)(H,28,29,30)
Standard InChI Key: UJCSODMCYYMBRW-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
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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
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Properties
Molecular Weight: 446.43
Molecular Weight (Monoisotopic): 445.1800
AlogP: 6.98
#Rotatable Bonds: 13
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: 6.31
CX LogD: 6.06
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.22
Np Likeness Score: -0.99
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]