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ID: ALA4218400
Max Phase: Preclinical
Molecular Formula: C21H22N2O4
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
Standard InChI: InChI=1S/C21H22N2O4/c1-14(24)22-18-5-2-15(3-6-18)10-21(25)23-9-8-17(12-23)16-4-7-19-20(11-16)27-13-26-19/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,24)
Standard InChI Key: PFNFWIPUTVTNTL-UHFFFAOYSA-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: 366.42 | Molecular Weight (Monoisotopic): 366.1580 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -1.03 |
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):