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ID: ALA3742346
Max Phase: Preclinical
Molecular Formula: C19H19BrN4O3
Molecular Weight: 431.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1
Standard InChI: InChI=1S/C19H19BrN4O3/c20-16-11-14(3-6-18(16)26)8-10-24-12-17(22-23-24)19(27)21-9-7-13-1-4-15(25)5-2-13/h1-6,11-12,25-26H,7-10H2,(H,21,27)
Standard InChI Key: YQNQJBWLIZMQNV-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudoalteromonas lipolytica (108 Activities)
Pseudoalteromonas ulvae (116 Activities)
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Paracoccus sp. (135 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: 431.29 | Molecular Weight (Monoisotopic): 430.0641 | AlogP: 2.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.96 |
References
| 1. Andjouh S, Blache Y.. (2015) Click-based synthesis of bromotyrosine alkaloid analogs as potential anti-biofilm leads for SAR studies., 25 (24): [PMID:26564265] [10.1016/j.bmcl.2015.10.073] |
Source
Source(1):