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ID: ALA3805841
Max Phase: Preclinical
Molecular Formula: C24H15N3O3
Molecular Weight: 393.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+
Standard InChI Key: XWICYONKRAKFAQ-OUKQBFOZSA-N
Associated Targets(Human)
HepG2 196354 Activities
HeLa 62764 Activities
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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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Plasma 6361 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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Streptococcus pneumoniae 31063 Activities
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Clostridioides difficile 2968 Activities
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MecA 155 Activities
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Penicillin-binding protein 1 21 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: 393.40 | Molecular Weight (Monoisotopic): 393.1113 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.98 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 0.67 | CX LogP: 4.53 | CX LogD: 1.31 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.13 |
References
| 1. Jadhavar PS, Dhameliya TM, Vaja MD, Kumar D, Sridevi JP, Yogeeswari P, Sriram D, Chakraborti AK.. (2016) Synthesis, biological evaluation and structure-activity relationship of 2-styrylquinazolones as anti-tubercular agents., 26 (11): [PMID:27095514] [10.1016/j.bmcl.2016.04.012] |
| 2. 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] |
| 3. Qian Y, Allegretta G, Janardhanan J, Peng Z, Mahasenan KV, Lastochkin E, Gozun MMN, Tejera S, Schroeder VA, Wolter WR, Feltzer R, Mobashery S, Chang M.. (2020) Exploration of the Structural Space in 4(3H)-Quinazolinone Antibacterials., 63 (10): [PMID:32343145] [10.1021/acs.jmedchem.0c00153] |
| 4. Shalaby MW, Dokla EME, Serya RAT, Abouzid KAM.. (2020) Penicillin binding protein 2a: An overview and a medicinal chemistry perspective., 199 [PMID:32442851] [10.1016/j.ejmech.2020.112312] |
Source
Source(1):