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ID: ALA1807659
Max Phase: Preclinical
Molecular Formula: C18H22N4O4
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C18H22N4O4/c1-13(12-21-14(2)19-11-17(21)22(24)25)26-18(23)10-7-15-5-8-16(9-6-15)20(3)4/h5-11,13H,12H2,1-4H3/b10-7+
Standard InChI Key: QLSWUAOJVACSMY-JXMROGBWSA-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: 358.40 | Molecular Weight (Monoisotopic): 358.1641 | AlogP: 2.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.50 | 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: 4.70 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: -0.83 |
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):