ID: ALA4589017
Chembl Id: CHEMBL4589017
PubChem CID: 155567261
Max Phase: Preclinical
Molecular Formula: C16H20N2O4
Molecular Weight: 304.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CCCC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1
Standard InChI: InChI=1S/C16H20N2O4/c19-15(12-5-3-8-14(11-12)18(21)22)9-4-10-16(20)17-13-6-1-2-7-13/h3,5,8,11,13H,1-2,4,6-7,9-10H2,(H,17,20)
Standard InChI Key: KBBRSDYNTUNPSB-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: 304.35 | Molecular Weight (Monoisotopic): 304.1423 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.32 |
| 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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