| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447880
Max Phase: Preclinical
Molecular Formula: C18H16Cl2N2O5S
Molecular Weight: 443.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1C(=O)NS(=O)(=O)C1CC1
Standard InChI: InChI=1S/C18H16Cl2N2O5S/c19-11-5-8-13(18(24)22-28(25,26)12-6-7-12)15(9-11)21-17(23)10-27-16-4-2-1-3-14(16)20/h1-5,8-9,12H,6-7,10H2,(H,21,23)(H,22,24)
Standard InChI Key: WKLHDZQIYQJTDR-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 4 31 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: 443.31 | Molecular Weight (Monoisotopic): 442.0157 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.57 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.82 |
References
| 1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL.. (2019) Optimizing TRPM4 inhibitors in the MHFP6 chemical space., 166 [PMID:30708257] [10.1016/j.ejmech.2019.01.048] |
Source
Source(1):