| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273466
Max Phase: Preclinical
Molecular Formula: C25H21N5O6
Molecular Weight: 487.47
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1OCC(NC(=O)c2ccc3cccc(O)c3n2)C1=O)c1ccc2cccc(O)c2n1
Standard InChI: InChI=1S/C25H21N5O6/c31-19-5-1-3-14-7-9-16(27-21(14)19)23(33)26-11-12-30-25(35)18(13-36-30)29-24(34)17-10-8-15-4-2-6-20(32)22(15)28-17/h1-10,18,31-32H,11-13H2,(H,26,33)(H,29,34)
Standard InChI Key: QUDNQRRAUPRSKO-UHFFFAOYSA-N
Associated Targets(non-human)
Chlamydia trachomatis 699 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 487.47 | Molecular Weight (Monoisotopic): 487.1492 | AlogP: 1.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 153.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 2.14 | CX LogP: 1.71 | CX LogD: 1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.57 |
References
| 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
Source(1):