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ID: ALA3739976
Max Phase: Preclinical
Molecular Formula: C19H20N4O3
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)cc2)nn1
Standard InChI: InChI=1S/C19H20N4O3/c24-16-5-1-14(2-6-16)9-11-20-19(26)18-13-23(22-21-18)12-10-15-3-7-17(25)8-4-15/h1-8,13,24-25H,9-12H2,(H,20,26)
Standard InChI Key: AQUHFUJYWUQITD-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: 352.39 | Molecular Weight (Monoisotopic): 352.1535 | AlogP: 1.90 | #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: 9.42 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.14 |
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):