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ID: ALA3819140
Max Phase: Preclinical
Molecular Formula: C23H15FN2O3
Molecular Weight: 386.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C23H15FN2O3/c24-17-11-8-15(9-12-17)10-13-21-25-20-7-2-1-6-19(20)22(27)26(21)18-5-3-4-16(14-18)23(28)29/h1-14H,(H,28,29)/b13-10+
Standard InChI Key: UXYUJFCRMDVTQV-JLHYYAGUSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Mus musculus 284745 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus haemolyticus 1695 Activities
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Streptococcus oralis 178 Activities
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Streptococcus pyogenes 16140 Activities
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Bacillus cereus 7522 Activities
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Bacillus licheniformis 140 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Klebsiella pneumoniae 43867 Activities
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Acinetobacter baumannii 41033 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Klebsiella aerogenes 4963 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: 386.38 | Molecular Weight (Monoisotopic): 386.1067 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 0.68 | CX LogP: 4.81 | CX LogD: 1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.11 |
References
| 1. Bouley R, Ding D, Peng Z, Bastian M, Lastochkin E, Song W, Suckow MA, Schroeder VA, Wolter WR, Mobashery S, Chang M.. (2016) Structure-Activity Relationship for the 4(3H)-Quinazolinone Antibacterials., 59 (10): [PMID:27088777] [10.1021/acs.jmedchem.6b00372] |
Source
Source(1):