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ID: ALA4798088
Max Phase: Preclinical
Molecular Formula: C29H37FN4O4
Molecular Weight: 524.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
Standard InChI: InChI=1S/C29H37FN4O4/c1-4-6-8-12-34(13-9-7-5-2)18-21-14-19(29(37)38)10-11-24(21)32-27(35)23-16-20-15-22(30)17-25(31-3)26(20)33-28(23)36/h10-11,14-17,31H,4-9,12-13,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)
Standard InChI Key: DFZMJDOPWZIKHC-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: 524.64 | Molecular Weight (Monoisotopic): 524.2799 | AlogP: 5.84 | #Rotatable Bonds: 14 |
| Polar Surface Area: 114.53 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.81 | CX Basic pKa: 9.26 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -1.14 |
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):