| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173727
Max Phase: Preclinical
Molecular Formula: C12H7Cl3OS
Molecular Weight: 305.61
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1Sc1cc(Cl)cc(Cl)c1Cl
Standard InChI: InChI=1S/C12H7Cl3OS/c13-7-5-8(14)12(15)11(6-7)17-10-4-2-1-3-9(10)16/h1-6,16H
Standard InChI Key: OLRLHWRNDDCTSI-UHFFFAOYSA-N
Associated Targets(non-human)
Pup--protein ligase 18 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: 305.61 | Molecular Weight (Monoisotopic): 303.9283 | AlogP: 5.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.65 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.77 |
References
| 1. Li C, Liu S, Dong B, Li C, Jian L, He J, Zeng J, Zhou Q, Jia D, Luo Y, Sun Q.. (2022) Discovery and Mechanistic Study of Mycobacterium tuberculosis PafA Inhibitors., 65 (16.0): [PMID:35926511] [10.1021/acs.jmedchem.2c00289] |
Source
Source(1):