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ID: ALA1807658
Max Phase: Preclinical
Molecular Formula: C23H23N3O5
Molecular Weight: 421.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C23H23N3O5/c1-17(15-25-18(2)24-14-22(25)26(28)29)31-23(27)13-10-19-8-11-21(12-9-19)30-16-20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3/b13-10+
Standard InChI Key: CKCCYKSNUXDCHG-JLHYYAGUSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 Activities
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 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: 421.45 | Molecular Weight (Monoisotopic): 421.1638 | AlogP: 4.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.66 |
References
| 1. Zhang HJ, Zhu DD, Li ZL, Sun J, Zhu HL.. (2011) Synthesis, molecular modeling and biological evaluation of β-ketoacyl-acyl carrier protein synthase III (FabH) as novel antibacterial agents., 19 (15): [PMID:21741250] [10.1016/j.bmc.2011.06.021] |
Source
Source(1):