| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465106
Max Phase: Preclinical
Molecular Formula: C19H14ClNO4S
Molecular Weight: 387.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1Cl)Nc1cc(-c2ccsc2)ccc1C(=O)O
Standard InChI: InChI=1S/C19H14ClNO4S/c20-15-3-1-2-4-17(15)25-10-18(22)21-16-9-12(13-7-8-26-11-13)5-6-14(16)19(23)24/h1-9,11H,10H2,(H,21,22)(H,23,24)
Standard InChI Key: CRNAGDLASOAXHT-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: 387.84 | Molecular Weight (Monoisotopic): 387.0332 | AlogP: 4.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.94 |
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):