| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583727
Max Phase: Preclinical
Molecular Formula: C18H21NO4S
Molecular Weight: 347.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C18H21NO4S/c1-18(2,24(21,22)16-11-7-4-8-12-16)17(20)19-13-14-23-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,19,20)
Standard InChI Key: QFIQBFQPAQVKLM-UHFFFAOYSA-N
Associated Targets(non-human)
Chlamydia trachomatis 699 Activities
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 |
|---|
Properties
| Molecular Weight: 347.44 | Molecular Weight (Monoisotopic): 347.1191 | AlogP: 2.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.47 | 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: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.01 |
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):