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ID: ALA4164703
Max Phase: Preclinical
Molecular Formula: C14H10N6S
Molecular Weight: 294.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cnc(N)nc1N)c1nc2ccccc2s1
Standard InChI: InChI=1S/C14H10N6S/c15-6-8(5-9-7-18-14(17)20-12(9)16)13-19-10-3-1-2-4-11(10)21-13/h1-5,7H,(H4,16,17,18,20)/b8-5+
Standard InChI Key: IIKNSMKSPCIQBX-VMPITWQZSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Bacillus spizizenii (1898 Activities)
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Staphylococcus aureus (210822 Activities)
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Pseudomonas aeruginosa (123386 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: 294.34 | Molecular Weight (Monoisotopic): 294.0688 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 114.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 2.24 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.75 |
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):