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ID: ALA4170126
Max Phase: Preclinical
Molecular Formula: C20H13ClN6
Molecular Weight: 372.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cnc(Nc2ccc(Cl)cc2)nc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C20H13ClN6/c21-15-5-7-16(8-6-15)25-20-23-11-13(12-24-20)9-14(10-22)19-26-17-3-1-2-4-18(17)27-19/h1-9,11-12H,(H,26,27)(H,23,24,25)/b14-9+
Standard InChI Key: DPCRDZMDBCBNJO-NTEUORMPSA-N
Associated Targets(non-human)
Bacillus spizizenii (1898 Activities)
Staphylococcus aureus (210822 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Escherichia coli (133304 Activities)
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bla Beta-lactamase (40 Activities)
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blaZ Beta-lactamase (285 Activities)
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blaIMP-1 Beta-lactamase (551 Activities)
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ampC Beta-lactamase (146 Activities)
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Bifidobacterium longum (298 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: 372.82 | Molecular Weight (Monoisotopic): 372.0890 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.52 | CX Basic pKa: 3.63 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.72 |
References
| 1. AlNeyadi SS, Salem AA, Ghattas MA, Atatreh N, Abdou IM.. (2017) Antibacterial activity and mechanism of action of the benzazole acrylonitrile-based compounds: In vitro, spectroscopic, and docking studies., 136 [PMID:28500995] [10.1016/j.ejmech.2017.05.010] |
Source
Source(1):