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ID: ALA4215420
Max Phase: Preclinical
Molecular Formula: C16H23N3O
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOc1cccc(-c2c[nH]nn2)c1
Standard InChI: InChI=1S/C16H23N3O/c1-2-3-4-5-6-7-11-20-15-10-8-9-14(12-15)16-13-17-19-18-16/h8-10,12-13H,2-7,11H2,1H3,(H,17,18,19)
Standard InChI Key: XDCWSZJSBFFENW-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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ftsZ Cell division protein FtsZ (65 Activities)
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ftsZ Cell division protein ftsZ (380 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: 273.38 | Molecular Weight (Monoisotopic): 273.1841 | AlogP: 4.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 0.09 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.86 |
References
| 1. Bi F, Ji S, Venter H, Liu J, Semple SJ, Ma S.. (2018) Substitution of terminal amide with 1H-1,2,3-triazole: Identification of unexpected class of potent antibacterial agents., 28 (5): [PMID:29433923] [10.1016/j.bmcl.2018.02.001] |
Source
Source(1):