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ID: ALA4096736
Max Phase: Preclinical
Molecular Formula: C26H19F3N4O2
Molecular Weight: 476.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c(-c4ccccc4)c4ccccc4nc32)cc1
Standard InChI: InChI=1S/C26H19F3N4O2/c1-35-18-13-11-17(12-14-18)30-21(34)15-33-25-23(24(32-33)26(27,28)29)22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)31-25/h2-14H,15H2,1H3,(H,30,34)
Standard InChI Key: MXCIRXCVJFTUHP-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HepG2 196354 Activities
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A549 127892 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Raoultella planticola 618 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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[Candida] aaseri 85 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Pichia sporocuriosa 101 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 476.46 | Molecular Weight (Monoisotopic): 476.1460 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 1.42 | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.40 |
References
| 1. G JD, Poornachandra Y, Ratnakar Reddy K, Naresh Kumar R, Ravikumar N, Krishna Swaroop D, Ranjithreddy P, Shravan Kumar G, Nanubolu JB, Ganesh Kumar C, Narsaiah B.. (2017) Synthesis of novel pyrazolo[3,4-b]quinolinyl acetamide analogs, their evaluation for antimicrobial and anticancer activities, validation by molecular modeling and CoMFA analysis., 130 [PMID:28254697] [10.1016/j.ejmech.2017.02.052] |
Source
Source(1):