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ID: ALA3818704
Max Phase: Preclinical
Molecular Formula: C25H18N4O2
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C25H18N4O2/c1-17(30)27-20-5-4-6-21(15-20)29-24(14-13-18-9-11-19(16-26)12-10-18)28-23-8-3-2-7-22(23)25(29)31/h2-15H,1H3,(H,27,30)/b14-13+
Standard InChI Key: FYUDNAJOMUEEKO-BUHFOSPRSA-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: 406.45 | Molecular Weight (Monoisotopic): 406.1430 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.74 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.50 |
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):