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ID: ALA3739616
Max Phase: Preclinical
Molecular Formula: C19H17Br3N4O3
Molecular Weight: 589.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1
Standard InChI: InChI=1S/C19H17Br3N4O3/c20-13-7-11(1-2-17(13)27)4-6-26-10-16(24-25-26)19(29)23-5-3-12-8-14(21)18(28)15(22)9-12/h1-2,7-10,27-28H,3-6H2,(H,23,29)
Standard InChI Key: GCVZXZIZUVRMQY-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: 589.08 | Molecular Weight (Monoisotopic): 585.8851 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.86 |
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):