| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4574270
Max Phase: Preclinical
Molecular Formula: C19H21F3N2O3S
Molecular Weight: 414.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
Standard InChI: InChI=1S/C19H21F3N2O3S/c1-18(2,17(25)23-12-6-9-14-7-4-3-5-8-14)28(26,27)16-11-10-15(13-24-16)19(20,21)22/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,23,25)
Standard InChI Key: IEAIZTCYBFPLPS-UHFFFAOYSA-N
Associated Targets(non-human)
Neisseria meningitidis 411 Activities
Haemophilus influenzae 8812 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Chlamydia trachomatis 699 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 |
|---|
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: 414.45 | Molecular Weight (Monoisotopic): 414.1225 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.14 |
References
| 1. Seleem MA, Rodrigues de Almeida N, Chhonker YS, Murry DJ, Guterres ZDR, Blocker AM, Kuwabara S, Fisher DJ, Leal ES, Martinefski MR, Bollini M, Monge ME, Ouellette SP, Conda-Sheridan M.. (2020) Synthesis and Antichlamydial Activity of Molecules Based on Dysregulators of Cylindrical Proteases., 63 (8): [PMID:32227948] [10.1021/acs.jmedchem.0c00371] |
Source
Source(1):