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ID: ALA4755340
Max Phase: Preclinical
Molecular Formula: C27H33FN4O4
Molecular Weight: 496.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12
Standard InChI: InChI=1S/C27H33FN4O4/c1-29-24-14-20(28)12-18-13-22(27(36)31-25(18)24)26(35)30-23-8-7-17(16-34)11-19(23)15-32(9-10-33)21-5-3-2-4-6-21/h7-8,11-14,21,29,33-34H,2-6,9-10,15-16H2,1H3,(H,30,35)(H,31,36)
Standard InChI Key: GRBYGGVWBJIBGB-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
HERG 29587 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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DNA gyrase 2092 Activities
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Escherichia coli 133304 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Streptococcus pneumoniae 31063 Activities
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Haemophilus influenzae 8812 Activities
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Clostridioides difficile 2968 Activities
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Peptostreptococcus anaerobius 347 Activities
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Bacteroides fragilis 1445 Activities
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Prevotella melaninogenica 262 Activities
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Porphyromonas gingivalis 651 Activities
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Fusobacterium nucleatum 386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 496.58 | Molecular Weight (Monoisotopic): 496.2486 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 117.69 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 8.91 | CX LogP: 2.52 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.28 |
References
| 1. Ushiyama F,Amada H,Mihara Y,Takeuchi T,Tanaka-Yamamoto N,Mima M,Kamitani M,Wada R,Tamura Y,Endo M,Masuko A,Takata I,Hitaka K,Sugiyama H,Ohtake N. (2020) Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors., 28 (22): [PMID:33032189] [10.1016/j.bmc.2020.115776] |
Source
Source(1):