| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284246
Max Phase: Preclinical
Molecular Formula: C27H23FN4O5
Molecular Weight: 502.50
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccc5cccc(O)c5n4)CC3)c(F)cc2c1=O
Standard InChI: InChI=1S/C27H23FN4O5/c28-19-12-17-21(32(16-5-6-16)14-18(25(17)34)27(36)37)13-22(19)30-8-10-31(11-9-30)26(35)20-7-4-15-2-1-3-23(33)24(15)29-20/h1-4,7,12-14,16,33H,5-6,8-11H2,(H,36,37)
Standard InChI Key: MDCJYSMRLJAKPS-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: 502.50 | Molecular Weight (Monoisotopic): 502.1652 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.97 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.87 | CX Basic pKa: 1.81 | CX LogP: 3.26 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.96 |
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):