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ID: ALA4217928
Max Phase: Preclinical
Molecular Formula: C19H20N4O2
Molecular Weight: 336.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccn3)C2)cn1
Standard InChI: InChI=1S/C19H20N4O2/c1-14(24)22-18-7-5-15(12-21-18)6-8-19(25)23-11-9-16(13-23)17-4-2-3-10-20-17/h2-8,10,12,16H,9,11,13H2,1H3,(H,21,22,24)/b8-6+
Standard InChI Key: FTVYETAUGRLCJB-SOFGYWHQSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
Escherichia coli 133304 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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: 336.40 | Molecular Weight (Monoisotopic): 336.1586 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 4.52 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.34 |
References
| 1. Kwon J, Mistry T, Ren J, Johnson ME, Mehboob S.. (2018) A novel series of enoyl reductase inhibitors targeting the ESKAPE pathogens, Staphylococcus aureus and Acinetobacter baumannii., 26 (1): [PMID:29162308] [10.1016/j.bmc.2017.11.018] |
Source
Source(1):