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ID: ALA4205908
Max Phase: Preclinical
Molecular Formula: C16H22N2O3
Molecular Weight: 290.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)COc1cccc(-c2n[nH]c(=O)o2)c1
Standard InChI: InChI=1S/C16H22N2O3/c1-3-5-7-12(4-2)11-20-14-9-6-8-13(10-14)15-17-18-16(19)21-15/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,18,19)
Standard InChI Key: SXJAEMVSRDFJMT-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: 290.36 | Molecular Weight (Monoisotopic): 290.1630 | AlogP: 3.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.25 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.26 |
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):