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ID: ALA4218049
Max Phase: Preclinical
Molecular Formula: C19H17F2NO3
Molecular Weight: 345.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1
Standard InChI: InChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2
Standard InChI Key: DCFHLNWEQZANHL-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: 345.35 | Molecular Weight (Monoisotopic): 345.1176 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.17 |
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):