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ID: ALA3218200
Max Phase: Preclinical
Molecular Formula: C29H52ClN5O
Molecular Weight: 485.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl
Standard InChI: InChI=1S/C29H51N5O.ClH/c1-21(11-8-16-30)31-17-9-12-22(2)32-18-10-13-23(3)33-26-20-25(35-7)19-24-14-15-27(29(4,5)6)34-28(24)26;/h14-15,19-23,31-33H,8-13,16-18,30H2,1-7H3;1H
Standard InChI Key: FBXDHGREPTZDCZ-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: 485.76 | Molecular Weight (Monoisotopic): 485.4094 | AlogP: 5.60 | #Rotatable Bonds: 16 |
| Polar Surface Area: 84.23 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.18 | CX LogP: 4.83 | CX LogD: -3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -0.35 |
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):