| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4566630
Max Phase: Preclinical
Molecular Formula: C25H20N2O3S
Molecular Weight: 428.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C1CSc2c(O)c(Cc3cccc4ccccc34)cc(=O)n21
Standard InChI: InChI=1S/C25H20N2O3S/c28-22-14-18(13-17-9-6-8-16-7-4-5-12-20(16)17)23(29)25-27(22)21(15-31-25)24(30)26-19-10-2-1-3-11-19/h1-12,14,21,29H,13,15H2,(H,26,30)
Standard InChI Key: IIAJURRAIACIAN-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 229 50 Activities
Associated Targets(non-human)
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 |
|---|
Properties
| Molecular Weight: 428.51 | Molecular Weight (Monoisotopic): 428.1195 | AlogP: 4.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.56 |
References
| 1. Kulén M, Núñez-Otero C, Cairns AG, Silver J, Lindgren AEG, Wede E, Singh P, Vielfort K, Bahnan W, Good JAD, Svensson R, Bergström S, Gylfe Å, Almqvist F.. (2019) Methyl sulfonamide substituents improve the pharmacokinetic properties of bicyclic 2-pyridone based Chlamydia trachomatis inhibitors., 10 (11): [PMID:32206238] [10.1039/C9MD00405J] |
Source
Source(1):