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ID: ALA2418399
Max Phase: Preclinical
Molecular Formula: C28H30ClN5O2
Molecular Weight: 504.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2)c1C(=O)OC(C)C
Standard InChI: InChI=1S/C28H30ClN5O2/c1-18(2)36-27(35)25-19(3)33-28(34-26(25)20-9-5-4-6-10-20)32-15-8-7-14-30-23-13-16-31-24-17-21(29)11-12-22(23)24/h4-6,9-13,16-18H,7-8,14-15H2,1-3H3,(H,30,31)(H,32,33,34)
Standard InChI Key: KELVVCAHSXDAKB-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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DNA 1199 Activities
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Felid alphaherpesvirus 1 460 Activities
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Feline coronavirus 624 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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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
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Mechanisms of Action
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Properties
| Molecular Weight: 504.03 | Molecular Weight (Monoisotopic): 503.2088 | AlogP: 6.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 5.76 | CX LogD: 5.51 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.19 | Np Likeness Score: -1.22 |
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):