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ID: ALA4214096
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1
Standard InChI: InChI=1S/C21H23N3O3/c1-15(25)23-20-9-7-16(13-22-20)8-10-21(26)24-12-11-17(14-24)18-5-3-4-6-19(18)27-2/h3-10,13,17H,11-12,14H2,1-2H3,(H,22,23,25)/b10-8+
Standard InChI Key: OXMDBWMQMHXHKS-CSKARUKUSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | 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: 3.72 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | 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):