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ID: ALA2418401
Max Phase: Preclinical
Molecular Formula: C26H25ClN4O3
Molecular Weight: 476.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)nc(OCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1
Standard InChI: InChI=1S/C26H25ClN4O3/c1-3-33-25(32)23-17(2)30-26(31-24(23)18-8-5-4-6-9-18)34-15-7-13-28-21-12-14-29-22-16-19(27)10-11-20(21)22/h4-6,8-12,14,16H,3,7,13,15H2,1-2H3,(H,28,29)
Standard InChI Key: WEDXBJSOHXVZKY-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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Felid alphaherpesvirus 1 460 Activities
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Feline coronavirus 624 Activities
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Plasmodium falciparum 966862 Activities
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Influenza B virus 2113 Activities
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Influenza A virus 11224 Activities
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Vero 26788 Activities
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Punta Toro virus 1491 Activities
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Coxsackievirus 559 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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Respiratory syncytial virus 3434 Activities
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Vesicular stomatitis virus 4460 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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Human alphaherpesvirus 3 4092 Activities
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Cytomegalovirus 1023 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
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Mechanisms of Action
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Properties
| Molecular Weight: 476.96 | Molecular Weight (Monoisotopic): 476.1615 | AlogP: 5.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 5.19 | CX LogD: 4.95 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -1.21 |
References
| 1. Singh K, Kaur H, Chibale K, Balzarini J.. (2013) Synthesis of 4-aminoquinoline-pyrimidine hybrids as potent antimalarials and their mode of action studies., 66 [PMID:23811093] [10.1016/j.ejmech.2013.05.046] |
Source
Source(1):