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ID: ALA2418404
Max Phase: Preclinical
Molecular Formula: C21H24ClN5O2
Molecular Weight: 413.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(NCCCCNc2ccnc3cc(Cl)ccc23)nc1C
Standard InChI: InChI=1S/C21H24ClN5O2/c1-3-29-20(28)17-13-26-21(27-14(17)2)25-10-5-4-9-23-18-8-11-24-19-12-15(22)6-7-16(18)19/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,23,24)(H,25,26,27)
Standard InChI Key: MQQUNZCZFGVZKZ-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
| 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: 413.91 | Molecular Weight (Monoisotopic): 413.1619 | AlogP: 4.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.03 | 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: 7.31 | CX LogP: 3.31 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.41 |
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):