ID: ALA5282563
Chembl Id: CHEMBL5282563
Max Phase: Preclinical
Molecular Formula: C17H13BrN6O
Molecular Weight: 397.24
Associated Items:
Canonical SMILES: Cc1nc2[nH]nc(/N=N/c3ccc(O)c4ncccc34)c2c(C)c1Br
Standard InChI: InChI=1S/C17H13BrN6O/c1-8-13-16(20-9(2)14(8)18)22-24-17(13)23-21-11-5-6-12(25)15-10(11)4-3-7-19-15/h3-7,25H,1-2H3,(H,20,22,24)/b23-21+
Standard InChI Key: ILWVTRDLPKAHLU-XTQSDGFTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 397.24 | Molecular Weight (Monoisotopic): 396.0334 | AlogP: 5.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.40 | CX Basic pKa: 2.19 | CX LogP: 4.71 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.78 |
| 1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S.. (2021) Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives., 64 (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318] |
Source(1):
