| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4594194
Max Phase: Preclinical
Molecular Formula: C12H13BrN4O2
Molecular Weight: 325.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2ncnn2C)cc1Br
Standard InChI: InChI=1S/C12H13BrN4O2/c1-17-11(15-7-16-17)6-14-12(18)8-3-4-10(19-2)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,18)
Standard InChI Key: FCUPOMIKMJYOBW-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudomonas aeruginosa 123386 Activities
Acinetobacter baumannii 41033 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 325.17 | Molecular Weight (Monoisotopic): 324.0222 | AlogP: 1.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -1.69 |
References
| 1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library, [10.6019/CHEMBL4513160] |
| 2. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(2):