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ID: ALA3218204
Max Phase: Preclinical
Molecular Formula: C34H63ClN6O
Molecular Weight: 570.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl
Standard InChI: InChI=1S/C34H62N6O.ClH/c1-25(13-9-19-35)36-20-10-14-26(2)37-21-11-15-27(3)38-22-12-16-28(4)39-31-24-30(41-8)23-29-17-18-32(34(5,6)7)40-33(29)31;/h17-18,23-28,36-39H,9-16,19-22,35H2,1-8H3;1H
Standard InChI Key: HPXGKRIQFUVRFG-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL 619 Activities
KB 17409 Activities
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BT-549 31254 Activities
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SK-OV-3 52876 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Vero 26788 Activities
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LLC-PK1 2135 Activities
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Leishmania donovani 89745 Activities
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Plasmodium berghei 192651 Activities
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Staphylococcus aureus 210822 Activities
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Mycobacterium intracellulare 1532 Activities
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Cryptococcus neoformans 21258 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Candida albicans 78123 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Aspergillus fumigatus 16427 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: 570.91 | Molecular Weight (Monoisotopic): 570.4985 | AlogP: 6.36 | #Rotatable Bonds: 21 |
| Polar Surface Area: 96.26 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.34 | CX LogP: 5.46 | CX LogD: -6.20 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.11 | Np Likeness Score: -0.30 |
References
| 1. Kaur K, Jain M, Khan SI, Jacob MR, Tekwani BL, Singh S, Singh PP, Jain R. (2011) Extended side chain analogues of 8-aminoquinolines: Synthesis and evaluation of antiprotozoal, antimicrobial, -hematin inhibition, and cytotoxic activities, 2 (4): [10.1039/C0MD00267D] |
Source
Source(1):