ID: ALA4579589
Chembl Id: CHEMBL4579589
PubChem CID: 155565570
Max Phase: Preclinical
Molecular Formula: C14H15N3O6
Molecular Weight: 321.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CCNC(=O)c1cccc([N+](=O)[O-])c1)NC1CCOC1=O
Standard InChI: InChI=1S/C14H15N3O6/c18-12(16-11-5-7-23-14(11)20)4-6-15-13(19)9-2-1-3-10(8-9)17(21)22/h1-3,8,11H,4-7H2,(H,15,19)(H,16,18)
Standard InChI Key: BUYYXMZJMPNRNZ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 321.29 | Molecular Weight (Monoisotopic): 321.0961 | AlogP: 0.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: ┄ | CX LogP: -0.16 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -1.45 |
| 1. Hossain MA, Sattenapally N, Parikh HI, Li W, Rumbaugh KP, German NA.. (2020) Design, synthesis, and evaluation of compounds capable of reducing Pseudomonas aeruginosa virulence., 185 [PMID:31706639] [10.1016/j.ejmech.2019.111800] |
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