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ID: ALA1807660
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N3O4
Molecular Weight: 384.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H15Cl2N3O4/c1-10(9-20-11(2)19-8-15(20)21(23)24)25-16(22)6-4-12-3-5-13(17)7-14(12)18/h3-8,10H,9H2,1-2H3/b6-4+
Standard InChI Key: UQQHDCSTTPFQHE-GQCTYLIASA-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: 384.22 | Molecular Weight (Monoisotopic): 383.0440 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.11 |
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):